Molecule SMILES: CC12CC(C1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.45996, 1.39221, 1.18994
Dipole moment mu (Debye): 4.0242
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1092.9786
Zero-point vibrational energy (Hartree): 0.173445
Internal energy at 0 K (Hartree): -403.192211
Internal energy at 298.15 K (Hartree): -403.18431
Enthalpy at 298.15 K (Hartree): -403.183366
Free energy at 298.15 K (Hartree): -403.224182
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1953.6639302761
Atomization energy at 298.15 K (kcal/mol): -1966.4814291101
Atomization enthalpy at 298.15 K (kcal/mol): -1977.743333133
Atomization free energy at 298.15 K (kcal/mol): -1817.4775345331