Molecule SMILES: CC12CCC1CN2C=O
Rotational constants A, B, C (GHz): 2.64441, 1.35049, 1.16163
Dipole moment mu (Debye): 4.3844
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1156.9587
Zero-point vibrational energy (Hartree): 0.17104
Internal energy at 0 K (Hartree): -403.15286
Internal energy at 298.15 K (Hartree): -403.144155
Enthalpy at 298.15 K (Hartree): -403.143211
Free energy at 298.15 K (Hartree): -403.186697
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1928.970823617
Atomization energy at 298.15 K (kcal/mol): -1941.2838052151
Atomization enthalpy at 298.15 K (kcal/mol): -1952.545709238
Atomization free energy at 298.15 K (kcal/mol): -1793.9553596681