Molecule SMILES: CC1OC(=N)OC1CO
Rotational constants A, B, C (GHz): 2.04074, 1.60814, 1.0087
Dipole moment mu (Debye): 3.9894
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1187.092
Zero-point vibrational energy (Hartree): 0.147831
Internal energy at 0 K (Hartree): -476.243915
Internal energy at 298.15 K (Hartree): -476.23521
Enthalpy at 298.15 K (Hartree): -476.234265
Free energy at 298.15 K (Hartree): -476.27759
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1713.0995700001
Atomization energy at 298.15 K (kcal/mol): -1723.634191092
Atomization enthalpy at 298.15 K (kcal/mol): -1733.7094755961
Atomization free energy at 298.15 K (kcal/mol): -1590.841364021