Molecule SMILES: CC1(NC1C=O)C1CO1
Rotational constants A, B, C (GHz): 3.35415, 1.02199, 0.91194
Dipole moment mu (Debye): 3.9787
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1304.1422
Zero-point vibrational energy (Hartree): 0.145591
Internal energy at 0 K (Hartree): -439.045974
Internal energy at 298.15 K (Hartree): -439.036914
Enthalpy at 298.15 K (Hartree): -439.03597
Free energy at 298.15 K (Hartree): -439.080113
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1725.565663794
Atomization energy at 298.15 K (kcal/mol): -1735.8781467001
Atomization enthalpy at 298.15 K (kcal/mol): -1745.954058713
Atomization free energy at 298.15 K (kcal/mol): -1603.854645663