Molecule SMILES: OCC12N=CNC1C2O
Rotational constants A, B, C (GHz): 2.74042, 1.45009, 1.25616
Dipole moment mu (Debye): 1.5983
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1043.8097
Zero-point vibrational energy (Hartree): 0.13644
Internal energy at 0 K (Hartree): -455.120919
Internal energy at 298.15 K (Hartree): -455.112463
Enthalpy at 298.15 K (Hartree): -455.111518
Free energy at 298.15 K (Hartree): -455.153919
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1623.990154455
Atomization energy at 298.15 K (kcal/mol): -1633.792472544
Atomization enthalpy at 298.15 K (kcal/mol): -1643.274761043
Atomization free energy at 298.15 K (kcal/mol): -1507.94177754