Molecule SMILES: CCC12CC1(N)C(=O)O2
Rotational constants A, B, C (GHz): 2.69378, 1.30869, 1.05338
Dipole moment mu (Debye): 3.497
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1196.3321
Zero-point vibrational energy (Hartree): 0.146846
Internal energy at 0 K (Hartree): -439.087558
Internal energy at 298.15 K (Hartree): -439.078592
Enthalpy at 298.15 K (Hartree): -439.077648
Free energy at 298.15 K (Hartree): -439.121315
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1751.6599980501
Atomization energy at 298.15 K (kcal/mol): -1762.0314668021
Atomization enthalpy at 298.15 K (kcal/mol): -1772.1073788151
Atomization free energy at 298.15 K (kcal/mol): -1629.709271481