Molecule SMILES: OCCOC=N
Rotational constants A, B, C (GHz): 10.28968, 1.73795, 1.57616
Dipole moment mu (Debye): 3.0286
Isotropic polarizability alpha (Bohr^3): 48.93
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 745.4967
Zero-point vibrational energy (Hartree): 0.107385
Internal energy at 0 K (Hartree): -323.61489
Internal energy at 298.15 K (Hartree): -323.607894
Enthalpy at 298.15 K (Hartree): -323.60695
Free energy at 298.15 K (Hartree): -323.646631
Heat capacity at 298.15 K (cal/mol K): 23.021
Atomization energy at 0 K (kcal/mol): -1166.943346796
Atomization energy at 298.15 K (kcal/mol): -1174.106362031
Atomization enthalpy at 298.15 K (kcal/mol): -1181.219176546
Atomization free energy at 298.15 K (kcal/mol): -1084.47987907