Molecule SMILES: OC1CC2C1C2(O)C#N
Rotational constants A, B, C (GHz): 3.78424, 1.08797, 1.02218
Dipole moment mu (Debye): 4.5878
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1174.5033
Zero-point vibrational energy (Hartree): 0.123245
Internal energy at 0 K (Hartree): -437.852768
Internal energy at 298.15 K (Hartree): -437.844365
Enthalpy at 298.15 K (Hartree): -437.84342
Free energy at 298.15 K (Hartree): -437.885536
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1604.6697798541
Atomization energy at 298.15 K (kcal/mol): -1613.6174306851
Atomization enthalpy at 298.15 K (kcal/mol): -1622.506723179
Atomization free energy at 298.15 K (kcal/mol): -1495.4694086561