Molecule SMILES: Cc1coc2c1onc2
Rotational constants A, B, C (GHz): 3.31459, 1.66941, 1.11793
Dipole moment mu (Debye): 3.063
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1011.8262
Zero-point vibrational energy (Hartree): 0.10262
Internal energy at 0 K (Hartree): -436.678887
Internal energy at 298.15 K (Hartree): -436.672063
Enthalpy at 298.15 K (Hartree): -436.671119
Free energy at 298.15 K (Hartree): -436.710218
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1495.900507339
Atomization energy at 298.15 K (kcal/mol): -1504.061889393
Atomization enthalpy at 298.15 K (kcal/mol): -1511.765817386
Atomization free energy at 298.15 K (kcal/mol): -1399.16936748