Molecule SMILES: OCC1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.46293, 1.79088, 1.5918
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 847.672
Zero-point vibrational energy (Hartree): 0.119415
Internal energy at 0 K (Hartree): -436.942133
Internal energy at 298.15 K (Hartree): -436.93473
Enthalpy at 298.15 K (Hartree): -436.933786
Free energy at 298.15 K (Hartree): -436.974194
Heat capacity at 298.15 K (cal/mol K): 26.845
Atomization energy at 0 K (kcal/mol): -1427.9193198241
Atomization energy at 298.15 K (kcal/mol): -1436.604671893
Atomization enthalpy at 298.15 K (kcal/mol): -1444.9022234
Atomization free energy at 298.15 K (kcal/mol): -1327.1463944961