Molecule SMILES: CC1N2CC3C2C13C=O
Rotational constants A, B, C (GHz): 2.87295, 1.53291, 1.20635
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1059.7584
Zero-point vibrational energy (Hartree): 0.147174
Internal energy at 0 K (Hartree): -401.882352
Internal energy at 298.15 K (Hartree): -401.874373
Enthalpy at 298.15 K (Hartree): -401.873429
Free energy at 298.15 K (Hartree): -401.914904
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1759.5672389591
Atomization energy at 298.15 K (kcal/mol): -1770.5586866031
Atomization enthalpy at 298.15 K (kcal/mol): -1780.634598616
Atomization free energy at 298.15 K (kcal/mol): -1637.116387717