Molecule SMILES: CC12CC(O1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.59108, 1.43587, 1.22647
Dipole moment mu (Debye): 4.3026
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1041.9206
Zero-point vibrational energy (Hartree): 0.149111
Internal energy at 0 K (Hartree): -439.113762
Internal energy at 298.15 K (Hartree): -439.10601
Enthalpy at 298.15 K (Hartree): -439.105065
Free energy at 298.15 K (Hartree): -439.14568
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1768.1032438861
Atomization energy at 298.15 K (kcal/mol): -1779.2365085641
Atomization enthalpy at 298.15 K (kcal/mol): -1789.3117930681
Atomization free energy at 298.15 K (kcal/mol): -1644.9985282661