Molecule SMILES: CC12CC(O)C1N2C=O
Rotational constants A, B, C (GHz): 2.31893, 1.49202, 1.02077
Dipole moment mu (Debye): 3.8022
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1174.9062
Zero-point vibrational energy (Hartree): 0.146194
Internal energy at 0 K (Hartree): -439.062595
Internal energy at 298.15 K (Hartree): -439.053828
Enthalpy at 298.15 K (Hartree): -439.052884
Free energy at 298.15 K (Hartree): -439.096036
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1735.9954908831
Atomization energy at 298.15 K (kcal/mol): -1746.491833926
Atomization enthalpy at 298.15 K (kcal/mol): -1756.5677459391
Atomization free energy at 298.15 K (kcal/mol): -1613.8464714701