Molecule SMILES: CC1OCOCC1=NO
Rotational constants A, B, C (GHz): 2.28907, 1.54168, 0.97126
Dipole moment mu (Debye): 1.5737
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1191.3347
Zero-point vibrational energy (Hartree): 0.147363
Internal energy at 0 K (Hartree): -476.178267
Internal energy at 298.15 K (Hartree): -476.169672
Enthalpy at 298.15 K (Hartree): -476.168728
Free energy at 298.15 K (Hartree): -476.211534
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1671.9048591681
Atomization energy at 298.15 K (kcal/mol): -1682.50850625
Atomization enthalpy at 298.15 K (kcal/mol): -1692.584418263
Atomization free energy at 298.15 K (kcal/mol): -1549.390629517