Molecule SMILES: CCN=C1C(=O)OCO1
Rotational constants A, B, C (GHz): 3.36101, 1.05416, 0.82858
Dipole moment mu (Debye): 4.2534
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1364.4583
Zero-point vibrational energy (Hartree): 0.123701
Internal energy at 0 K (Hartree): -475.063121
Internal energy at 298.15 K (Hartree): -475.054451
Enthalpy at 298.15 K (Hartree): -475.053506
Free energy at 298.15 K (Hartree): -475.098347
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1599.9923277681
Atomization energy at 298.15 K (kcal/mol): -1608.771806187
Atomization enthalpy at 298.15 K (kcal/mol): -1617.6610986811
Atomization free energy at 298.15 K (kcal/mol): -1492.07835002