Molecule SMILES: O=CC1CC(C1)C#N
Rotational constants A, B, C (GHz): 8.3537, 0.969, 0.93239
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1175.4963
Zero-point vibrational energy (Hartree): 0.118505
Internal energy at 0 K (Hartree): -362.673889
Internal energy at 298.15 K (Hartree): -362.666137
Enthalpy at 298.15 K (Hartree): -362.665193
Free energy at 298.15 K (Hartree): -362.706871
Heat capacity at 298.15 K (cal/mol K): 27.157
Atomization energy at 0 K (kcal/mol): -1532.945501154
Atomization energy at 298.15 K (kcal/mol): -1541.4131076001
Atomization enthalpy at 298.15 K (kcal/mol): -1549.710659107
Atomization free energy at 298.15 K (kcal/mol): -1433.262558959