Molecule SMILES: OCC1C=CCN1C=O
Rotational constants A, B, C (GHz): 2.28357, 1.45951, 1.0778
Dipole moment mu (Debye): 2.9302
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1152.1729
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -439.11088
Internal energy at 298.15 K (Hartree): -439.102191
Enthalpy at 298.15 K (Hartree): -439.101247
Free energy at 298.15 K (Hartree): -439.144778
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1766.2947629481
Atomization energy at 298.15 K (kcal/mol): -1776.8400516931
Atomization enthalpy at 298.15 K (kcal/mol): -1786.915963706
Atomization free energy at 298.15 K (kcal/mol): -1644.4325151481