Molecule SMILES: CC12C3CC1OC(=O)N23
Rotational constants A, B, C (GHz): 2.85518, 1.70788, 1.50752
Dipole moment mu (Debye): 5.2743
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 932.8858
Zero-point vibrational energy (Hartree): 0.125216
Internal energy at 0 K (Hartree): -437.889195
Internal energy at 298.15 K (Hartree): -437.882177
Enthalpy at 298.15 K (Hartree): -437.881232
Free energy at 298.15 K (Hartree): -437.920525
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1627.5280501971
Atomization energy at 298.15 K (kcal/mol): -1637.3448009931
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2340934871
Atomization free energy at 298.15 K (kcal/mol): -1517.425321057