Molecule SMILES: O=C1CC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.37959, 1.32557, 1.10042
Dipole moment mu (Debye): 4.8509
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1061.2467
Zero-point vibrational energy (Hartree): 0.101396
Internal energy at 0 K (Hartree): -436.724365
Internal energy at 298.15 K (Hartree): -436.717139
Enthalpy at 298.15 K (Hartree): -436.716195
Free energy at 298.15 K (Hartree): -436.756319
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1524.4383616411
Atomization energy at 298.15 K (kcal/mol): -1532.347485077
Atomization enthalpy at 298.15 K (kcal/mol): -1540.0514130701
Atomization free energy at 298.15 K (kcal/mol): -1428.098159889