Molecule SMILES: OC12CC3(NC1C23)C=O
Rotational constants A, B, C (GHz): 3.61584, 1.28815, 1.15801
Dipole moment mu (Debye): 2.6394
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1060.0188
Zero-point vibrational energy (Hartree): 0.123275
Internal energy at 0 K (Hartree): -437.806141
Internal energy at 298.15 K (Hartree): -437.798377
Enthalpy at 298.15 K (Hartree): -437.797433
Free energy at 298.15 K (Hartree): -437.838648
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1575.4109177111
Atomization energy at 298.15 K (kcal/mol): -1584.7595467931
Atomization enthalpy at 298.15 K (kcal/mol): -1593.649466796
Atomization free energy at 298.15 K (kcal/mol): -1466.046766664