Molecule SMILES: CNC(=O)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.8287, 0.97003, 0.85502
Dipole moment mu (Debye): 3.6564
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1443.084
Zero-point vibrational energy (Hartree): 0.169098
Internal energy at 0 K (Hartree): -440.297111
Internal energy at 298.15 K (Hartree): -440.286699
Enthalpy at 298.15 K (Hartree): -440.285755
Free energy at 298.15 K (Hartree): -440.334036
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -1882.813771613
Atomization energy at 298.15 K (kcal/mol): -1894.054967839
Atomization enthalpy at 298.15 K (kcal/mol): -1905.316871862
Atomization free energy at 298.15 K (kcal/mol): -1749.480031784