Molecule SMILES: CC12CC1NC(=O)CO2
Rotational constants A, B, C (GHz): 3.47958, 1.33241, 1.12885
Dipole moment mu (Debye): 3.6981
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1106.6997
Zero-point vibrational energy (Hartree): 0.148117
Internal energy at 0 K (Hartree): -439.10316
Internal energy at 298.15 K (Hartree): -439.095053
Enthalpy at 298.15 K (Hartree): -439.094108
Free energy at 298.15 K (Hartree): -439.135557
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1761.450393468
Atomization energy at 298.15 K (kcal/mol): -1772.3608924511
Atomization enthalpy at 298.15 K (kcal/mol): -1782.4361769551
Atomization free energy at 298.15 K (kcal/mol): -1638.646254659