Molecule SMILES: c1coc2c1onc2
Rotational constants A, B, C (GHz): 5.55462, 2.242, 1.59729
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 57.87
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 705.4598
Zero-point vibrational energy (Hartree): 0.074936
Internal energy at 0 K (Hartree): -397.383542
Internal energy at 298.15 K (Hartree): -397.378455
Enthalpy at 298.15 K (Hartree): -397.377511
Free energy at 298.15 K (Hartree): -397.412665
Heat capacity at 298.15 K (cal/mol K): 19.86
Atomization energy at 0 K (kcal/mol): -1214.7595325961
Atomization energy at 298.15 K (kcal/mol): -1221.3446120421
Atomization enthalpy at 298.15 K (kcal/mol): -1227.270179529
Atomization free energy at 298.15 K (kcal/mol): -1139.140933042