Molecule SMILES: CN=COCC1CO1
Rotational constants A, B, C (GHz): 4.82275, 1.00363, 0.87362
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1318.875
Zero-point vibrational energy (Hartree): 0.14024
Internal energy at 0 K (Hartree): -400.962754
Internal energy at 298.15 K (Hartree): -400.954031
Enthalpy at 298.15 K (Hartree): -400.953087
Free energy at 298.15 K (Hartree): -400.997132
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1577.192415762
Atomization energy at 298.15 K (kcal/mol): -1586.827188948
Atomization enthalpy at 298.15 K (kcal/mol): -1596.310732465
Atomization free energy at 298.15 K (kcal/mol): -1464.758490687