Molecule SMILES: COCC(=O)C1NC1C
Rotational constants A, B, C (GHz): 3.08173, 0.87964, 0.80582
Dipole moment mu (Debye): 3.6795
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1538.0957
Zero-point vibrational energy (Hartree): 0.168518
Internal energy at 0 K (Hartree): -440.259546
Internal energy at 298.15 K (Hartree): -440.249289
Enthalpy at 298.15 K (Hartree): -440.248345
Free energy at 298.15 K (Hartree): -440.296423
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1859.2413960281
Atomization energy at 298.15 K (kcal/mol): -1870.579856149
Atomization enthalpy at 298.15 K (kcal/mol): -1881.841760172
Atomization free energy at 298.15 K (kcal/mol): -1725.8775357671