Molecule SMILES: OCC1CCCN=CO1
Rotational constants A, B, C (GHz): 3.10031, 1.16371, 0.89229
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1305.8583
Zero-point vibrational energy (Hartree): 0.172289
Internal energy at 0 K (Hartree): -440.289841
Internal energy at 298.15 K (Hartree): -440.281081
Enthalpy at 298.15 K (Hartree): -440.280137
Free energy at 298.15 K (Hartree): -440.323721
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1878.2517811831
Atomization energy at 298.15 K (kcal/mol): -1890.529622277
Atomization enthalpy at 298.15 K (kcal/mol): -1901.7915263
Atomization free energy at 298.15 K (kcal/mol): -1743.0072764491