Molecule SMILES: COc1c(cno1)CO
Rotational constants A, B, C (GHz): 2.49959, 1.32468, 0.91383
Dipole moment mu (Debye): 3.2897
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1248.2931
Zero-point vibrational energy (Hartree): 0.123367
Internal energy at 0 K (Hartree): -474.997642
Internal energy at 298.15 K (Hartree): -474.988663
Enthalpy at 298.15 K (Hartree): -474.987719
Free energy at 298.15 K (Hartree): -475.032791
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1558.9036659571
Atomization energy at 298.15 K (kcal/mol): -1567.489244095
Atomization enthalpy at 298.15 K (kcal/mol): -1576.379164098
Atomization free energy at 298.15 K (kcal/mol): -1450.941370016