Molecule SMILES: COC1C2OC1C2=NO
Rotational constants A, B, C (GHz): 4.1366, 0.9564, 0.8885
Dipole moment mu (Debye): 2.3975
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1318.0881
Zero-point vibrational energy (Hartree): 0.121503
Internal energy at 0 K (Hartree): -474.867576
Internal energy at 298.15 K (Hartree): -474.858998
Enthalpy at 298.15 K (Hartree): -474.858054
Free energy at 298.15 K (Hartree): -474.90125
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1477.2860803631
Atomization energy at 298.15 K (kcal/mol): -1486.12328961
Atomization enthalpy at 298.15 K (kcal/mol): -1495.013209613
Atomization free energy at 298.15 K (kcal/mol): -1368.3982086471