Molecule SMILES: OC1COC(=N)CC1O
Rotational constants A, B, C (GHz): 2.94012, 1.34361, 1.08661
Dipole moment mu (Debye): 1.8695
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1123.6824
Zero-point vibrational energy (Hartree): 0.148631
Internal energy at 0 K (Hartree): -476.233476
Internal energy at 298.15 K (Hartree): -476.224971
Enthalpy at 298.15 K (Hartree): -476.224027
Free energy at 298.15 K (Hartree): -476.266535
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1706.549003549
Atomization energy at 298.15 K (kcal/mol): -1717.209126441
Atomization enthalpy at 298.15 K (kcal/mol): -1727.285038454
Atomization free energy at 298.15 K (kcal/mol): -1583.904252026