Molecule SMILES: CC1C(O)C(=O)CN1C
Rotational constants A, B, C (GHz): 2.25243, 1.5049, 1.14108
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1158.0013
Zero-point vibrational energy (Hartree): 0.169443
Internal energy at 0 K (Hartree): -440.296178
Internal energy at 298.15 K (Hartree): -440.286655
Enthalpy at 298.15 K (Hartree): -440.285711
Free energy at 298.15 K (Hartree): -440.331099
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1882.2283057161
Atomization energy at 298.15 K (kcal/mol): -1894.027357443
Atomization enthalpy at 298.15 K (kcal/mol): -1905.289261466
Atomization free energy at 298.15 K (kcal/mol): -1747.637037851