Molecule SMILES: CC1OCCCN=CO1
Rotational constants A, B, C (GHz): 2.58316, 1.53845, 1.10154
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1147.59
Zero-point vibrational energy (Hartree): 0.171787
Internal energy at 0 K (Hartree): -440.289908
Internal energy at 298.15 K (Hartree): -440.281426
Enthalpy at 298.15 K (Hartree): -440.280482
Free energy at 298.15 K (Hartree): -440.322733
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1878.2938242861
Atomization energy at 298.15 K (kcal/mol): -1890.746112882
Atomization enthalpy at 298.15 K (kcal/mol): -1902.008016905
Atomization free energy at 298.15 K (kcal/mol): -1742.3872975571