Molecule SMILES: OCC1CC2N=COC12
Rotational constants A, B, C (GHz): 3.29159, 1.25829, 1.11476
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1123.2526
Zero-point vibrational energy (Hartree): 0.149175
Internal energy at 0 K (Hartree): -439.078255
Internal energy at 298.15 K (Hartree): -439.070291
Enthalpy at 298.15 K (Hartree): -439.069347
Free energy at 298.15 K (Hartree): -439.111644
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1745.8222818231
Atomization energy at 298.15 K (kcal/mol): -1756.822514593
Atomization enthalpy at 298.15 K (kcal/mol): -1766.898426606
Atomization free energy at 298.15 K (kcal/mol): -1623.640631942