Molecule SMILES: OC1C2CC3N2CC13O
Rotational constants A, B, C (GHz): 2.36108, 2.15457, 1.57392
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 901.9126
Zero-point vibrational energy (Hartree): 0.149371
Internal energy at 0 K (Hartree): -439.023651
Internal energy at 298.15 K (Hartree): -439.01646
Enthalpy at 298.15 K (Hartree): -439.015516
Free energy at 298.15 K (Hartree): -439.054652
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1711.557780387
Atomization energy at 298.15 K (kcal/mol): -1723.0430776141
Atomization enthalpy at 298.15 K (kcal/mol): -1733.118989627
Atomization free energy at 298.15 K (kcal/mol): -1587.877639014