Molecule SMILES: CC12CC(N1)C2(O)C=O
Rotational constants A, B, C (GHz): 2.25169, 1.61048, 1.47653
Dipole moment mu (Debye): 2.4131
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1012.3625
Zero-point vibrational energy (Hartree): 0.146247
Internal energy at 0 K (Hartree): -439.026584
Internal energy at 298.15 K (Hartree): -439.018117
Enthalpy at 298.15 K (Hartree): -439.017173
Free energy at 298.15 K (Hartree): -439.059767
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1713.3982642841
Atomization energy at 298.15 K (kcal/mol): -1724.0828600271
Atomization enthalpy at 298.15 K (kcal/mol): -1734.1587720401
Atomization free energy at 298.15 K (kcal/mol): -1591.0873475491