Molecule SMILES: N=C1OCCC=CCO1
Rotational constants A, B, C (GHz): 2.37544, 1.84685, 1.21737
Dipole moment mu (Debye): 3.085
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1035.633
Zero-point vibrational energy (Hartree): 0.149223
Internal energy at 0 K (Hartree): -439.081069
Internal energy at 298.15 K (Hartree): -439.073188
Enthalpy at 298.15 K (Hartree): -439.072244
Free energy at 298.15 K (Hartree): -439.113606
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1747.5880921491
Atomization energy at 298.15 K (kcal/mol): -1758.640408166
Atomization enthalpy at 298.15 K (kcal/mol): -1768.716320179
Atomization free energy at 298.15 K (kcal/mol): -1624.8718046