Molecule SMILES: N=C1CC(COC=O)O1
Rotational constants A, B, C (GHz): 3.81017, 0.88419, 0.75738
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1433.198
Zero-point vibrational energy (Hartree): 0.123265
Internal energy at 0 K (Hartree): -475.038796
Internal energy at 298.15 K (Hartree): -475.030236
Enthalpy at 298.15 K (Hartree): -475.029292
Free energy at 298.15 K (Hartree): -475.073447
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1584.7281713431
Atomization energy at 298.15 K (kcal/mol): -1593.576675752
Atomization enthalpy at 298.15 K (kcal/mol): -1602.4665957551
Atomization free energy at 298.15 K (kcal/mol): -1476.45337592