Molecule SMILES: CC12CC(O)C(N1)C2=O
Rotational constants A, B, C (GHz): 2.63717, 1.53973, 1.25952
Dipole moment mu (Debye): 3.7318
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1050.746
Zero-point vibrational energy (Hartree): 0.147575
Internal energy at 0 K (Hartree): -439.073815
Internal energy at 298.15 K (Hartree): -439.065501
Enthalpy at 298.15 K (Hartree): -439.064556
Free energy at 298.15 K (Hartree): -439.106382
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1743.0361418631
Atomization energy at 298.15 K (kcal/mol): -1753.816746483
Atomization enthalpy at 298.15 K (kcal/mol): -1763.892030987
Atomization free energy at 298.15 K (kcal/mol): -1620.338679584