Molecule SMILES: NC(=O)C1CC2OC2C1
Rotational constants A, B, C (GHz): 2.9195, 1.41042, 1.25689
Dipole moment mu (Debye): 4.3823
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1057.4064
Zero-point vibrational energy (Hartree): 0.148644
Internal energy at 0 K (Hartree): -439.114463
Internal energy at 298.15 K (Hartree): -439.106188
Enthalpy at 298.15 K (Hartree): -439.105244
Free energy at 298.15 K (Hartree): -439.147838
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1768.543127695
Atomization energy at 298.15 K (kcal/mol): -1779.348205166
Atomization enthalpy at 298.15 K (kcal/mol): -1789.424117179
Atomization free energy at 298.15 K (kcal/mol): -1646.352692688