Molecule SMILES: CC1N2C3CC2C13C=O
Rotational constants A, B, C (GHz): 2.38932, 1.7693, 1.22905
Dipole moment mu (Debye): 1.5609
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1049.3665
Zero-point vibrational energy (Hartree): 0.146528
Internal energy at 0 K (Hartree): -401.857955
Internal energy at 298.15 K (Hartree): -401.849912
Enthalpy at 298.15 K (Hartree): -401.848968
Free energy at 298.15 K (Hartree): -401.890767
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1744.257901886
Atomization energy at 298.15 K (kcal/mol): -1755.2091889541
Atomization enthalpy at 298.15 K (kcal/mol): -1765.285100967
Atomization free energy at 298.15 K (kcal/mol): -1621.970202984