Molecule SMILES: O=C1CC2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.7363, 1.72442, 1.26024
Dipole moment mu (Debye): 5.7459
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 962.8644
Zero-point vibrational energy (Hartree): 0.101209
Internal energy at 0 K (Hartree): -436.682118
Internal energy at 298.15 K (Hartree): -436.675041
Enthalpy at 298.15 K (Hartree): -436.674096
Free energy at 298.15 K (Hartree): -436.713748
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1497.9279889181
Atomization energy at 298.15 K (kcal/mol): -1505.9306111951
Atomization enthalpy at 298.15 K (kcal/mol): -1513.633911679
Atomization free energy at 298.15 K (kcal/mol): -1401.3844742501