Molecule SMILES: O=CNCC1COC1=O
Rotational constants A, B, C (GHz): 3.8709, 0.8996, 0.76202
Dipole moment mu (Debye): 1.9526
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1410.9538
Zero-point vibrational energy (Hartree): 0.124781
Internal energy at 0 K (Hartree): -475.070309
Internal energy at 298.15 K (Hartree): -475.061757
Enthalpy at 298.15 K (Hartree): -475.060813
Free energy at 298.15 K (Hartree): -475.105239
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1604.5028624601
Atomization energy at 298.15 K (kcal/mol): -1613.3563869411
Atomization enthalpy at 298.15 K (kcal/mol): -1622.246306944
Atomization free energy at 298.15 K (kcal/mol): -1496.403142048