Molecule SMILES: OCC1CN=CO1
Rotational constants A, B, C (GHz): 6.21365, 1.99988, 1.65995
Dipole moment mu (Debye): 0.2522
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 730.0545
Zero-point vibrational energy (Hartree): 0.115004
Internal energy at 0 K (Hartree): -361.720799
Internal energy at 298.15 K (Hartree): -361.714321
Enthalpy at 298.15 K (Hartree): -361.713377
Free energy at 298.15 K (Hartree): -361.751625
Heat capacity at 298.15 K (cal/mol K): 23.111
Atomization energy at 0 K (kcal/mol): -1329.554146529
Atomization energy at 298.15 K (kcal/mol): -1337.931391679
Atomization enthalpy at 298.15 K (kcal/mol): -1345.63657469
Atomization free energy at 298.15 K (kcal/mol): -1237.3893896631