Molecule SMILES: CC12CC(O1)C2NC=O
Rotational constants A, B, C (GHz): 3.13311, 1.11306, 1.02391
Dipole moment mu (Debye): 2.3881
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1228.9368
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -439.051452
Internal energy at 298.15 K (Hartree): -439.042982
Enthalpy at 298.15 K (Hartree): -439.042038
Free energy at 298.15 K (Hartree): -439.08503
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1729.0031580961
Atomization energy at 298.15 K (kcal/mol): -1739.685871312
Atomization enthalpy at 298.15 K (kcal/mol): -1749.761783325
Atomization free energy at 298.15 K (kcal/mol): -1606.9401074161