Molecule SMILES: CCC1CN2CC12C=O
Rotational constants A, B, C (GHz): 2.28899, 1.31737, 0.98415
Dipole moment mu (Debye): 2.7947
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1277.2017
Zero-point vibrational energy (Hartree): 0.170059
Internal energy at 0 K (Hartree): -403.118632
Internal energy at 298.15 K (Hartree): -403.109584
Enthalpy at 298.15 K (Hartree): -403.10864
Free energy at 298.15 K (Hartree): -403.152728
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1907.492445565
Atomization energy at 298.15 K (kcal/mol): -1919.590191576
Atomization enthalpy at 298.15 K (kcal/mol): -1930.852095599
Atomization free energy at 298.15 K (kcal/mol): -1772.6395064471