Molecule SMILES: CC1CN2CC2C1C=O
Rotational constants A, B, C (GHz): 2.50522, 1.42957, 1.11403
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1150.1513
Zero-point vibrational energy (Hartree): 0.171634
Internal energy at 0 K (Hartree): -403.135686
Internal energy at 298.15 K (Hartree): -403.127202
Enthalpy at 298.15 K (Hartree): -403.126258
Free energy at 298.15 K (Hartree): -403.169137
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1918.1939840511
Atomization energy at 298.15 K (kcal/mol): -1930.6456451381
Atomization enthalpy at 298.15 K (kcal/mol): -1941.907549161
Atomization free energy at 298.15 K (kcal/mol): -1782.936301628