Molecule SMILES: CC1C(C#N)C2CC12O
Rotational constants A, B, C (GHz): 2.96368, 1.32278, 1.10304
Dipole moment mu (Debye): 3.6503
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1126.1833
Zero-point vibrational energy (Hartree): 0.146733
Internal energy at 0 K (Hartree): -401.934709
Internal energy at 298.15 K (Hartree): -401.925864
Enthalpy at 298.15 K (Hartree): -401.92492
Free energy at 298.15 K (Hartree): -401.967968
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1792.421727672
Atomization energy at 298.15 K (kcal/mol): -1802.869752522
Atomization enthalpy at 298.15 K (kcal/mol): -1812.945664535
Atomization free energy at 298.15 K (kcal/mol): -1670.414525293