Molecule SMILES: O=C1C2C3C(C#N)C2C13
Rotational constants A, B, C (GHz): 5.84229, 1.06787, 1.00904
Dipole moment mu (Debye): 2.8317
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1115.0566
Zero-point vibrational energy (Hartree): 0.101686
Internal energy at 0 K (Hartree): -399.501747
Internal energy at 298.15 K (Hartree): -399.494972
Enthalpy at 298.15 K (Hartree): -399.494028
Free energy at 298.15 K (Hartree): -399.533225
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1521.4194158421
Atomization energy at 298.15 K (kcal/mol): -1529.6121733461
Atomization enthalpy at 298.15 K (kcal/mol): -1537.316101339
Atomization free energy at 298.15 K (kcal/mol): -1425.0365434781