Molecule SMILES: O=CNCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.12329, 0.90468, 0.74568
Dipole moment mu (Debye): 3.1023
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1461.4914
Zero-point vibrational energy (Hartree): 0.122397
Internal energy at 0 K (Hartree): -475.034681
Internal energy at 298.15 K (Hartree): -475.025606
Enthalpy at 298.15 K (Hartree): -475.024661
Free energy at 298.15 K (Hartree): -475.070458
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1582.145971808
Atomization energy at 298.15 K (kcal/mol): -1590.671309082
Atomization enthalpy at 298.15 K (kcal/mol): -1599.560601576
Atomization free energy at 298.15 K (kcal/mol): -1474.577751519