Molecule SMILES: CC12CC1NCC(=O)O2
Rotational constants A, B, C (GHz): 2.64116, 1.60736, 1.20827
Dipole moment mu (Debye): 4.6355
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1061.3113
Zero-point vibrational energy (Hartree): 0.148044
Internal energy at 0 K (Hartree): -439.100576
Internal energy at 298.15 K (Hartree): -439.092544
Enthalpy at 298.15 K (Hartree): -439.0916
Free energy at 298.15 K (Hartree): -439.132948
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1759.828910212
Atomization energy at 298.15 K (kcal/mol): -1770.78647237
Atomization enthalpy at 298.15 K (kcal/mol): -1780.8623843831
Atomization free energy at 298.15 K (kcal/mol): -1637.009083678