Molecule SMILES: OC1CCC11NC1C=O
Rotational constants A, B, C (GHz): 2.81037, 1.15104, 0.99551
Dipole moment mu (Debye): 3.9966
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1237.72
Zero-point vibrational energy (Hartree): 0.146075
Internal energy at 0 K (Hartree): -439.047131
Internal energy at 298.15 K (Hartree): -439.038241
Enthalpy at 298.15 K (Hartree): -439.037297
Free energy at 298.15 K (Hartree): -439.08111
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1726.291691707
Atomization energy at 298.15 K (kcal/mol): -1736.7108511431
Atomization enthalpy at 298.15 K (kcal/mol): -1746.786763156
Atomization free energy at 298.15 K (kcal/mol): -1604.480272136