Molecule SMILES: COC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 2.49181, 1.15867, 0.94741
Dipole moment mu (Debye): 4.1365
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1257.7384
Zero-point vibrational energy (Hartree): 0.12142
Internal energy at 0 K (Hartree): -437.876087
Internal energy at 298.15 K (Hartree): -437.866773
Enthalpy at 298.15 K (Hartree): -437.865829
Free energy at 298.15 K (Hartree): -437.91071
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1619.3026622251
Atomization energy at 298.15 K (kcal/mol): -1627.6786523571
Atomization enthalpy at 298.15 K (kcal/mol): -1636.56857236
Atomization free energy at 298.15 K (kcal/mol): -1511.2663202221