Molecule SMILES: CC12CC(N=CN1)C2=O
Rotational constants A, B, C (GHz): 2.40891, 1.93423, 1.51173
Dipole moment mu (Debye): 4.3138
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 936.9824
Zero-point vibrational energy (Hartree): 0.136958
Internal energy at 0 K (Hartree): -418.014329
Internal energy at 298.15 K (Hartree): -418.00664
Enthalpy at 298.15 K (Hartree): -418.005696
Free energy at 298.15 K (Hartree): -418.046069
Heat capacity at 298.15 K (cal/mol K): 30.086
Atomization energy at 0 K (kcal/mol): -1693.779822908
Atomization energy at 298.15 K (kcal/mol): -1704.0640679091
Atomization enthalpy at 298.15 K (kcal/mol): -1713.546983917
Atomization free energy at 298.15 K (kcal/mol): -1577.196808325