Molecule SMILES: CCC12CC1NC(=O)O2
Rotational constants A, B, C (GHz): 3.1398, 1.30393, 1.05029
Dipole moment mu (Debye): 4.682
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1170.993
Zero-point vibrational energy (Hartree): 0.148001
Internal energy at 0 K (Hartree): -439.127443
Internal energy at 298.15 K (Hartree): -439.11917
Enthalpy at 298.15 K (Hartree): -439.118226
Free energy at 298.15 K (Hartree): -439.160402
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1776.6881945151
Atomization energy at 298.15 K (kcal/mol): -1787.4945270041
Atomization enthalpy at 298.15 K (kcal/mol): -1797.570439017
Atomization free energy at 298.15 K (kcal/mol): -1654.236715764