Molecule SMILES: CC12CC1NC(=O)C2O
Rotational constants A, B, C (GHz): 2.62002, 1.62022, 1.22137
Dipole moment mu (Debye): 3.3094
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1051.6602
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -439.116481
Internal energy at 298.15 K (Hartree): -439.108221
Enthalpy at 298.15 K (Hartree): -439.107277
Free energy at 298.15 K (Hartree): -439.149029
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1769.8094408571
Atomization energy at 298.15 K (kcal/mol): -1780.6239309631
Atomization enthalpy at 298.15 K (kcal/mol): -1790.6998429761
Atomization free energy at 298.15 K (kcal/mol): -1647.100055907