Molecule SMILES: C1Oc2c(non2)O1
Rotational constants A, B, C (GHz): 5.22225, 2.27281, 1.60017
Dipole moment mu (Debye): 4.6443
Isotropic polarizability alpha (Bohr^3): 48.75
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 693.1758
Zero-point vibrational energy (Hartree): 0.061583
Internal energy at 0 K (Hartree): -450.516838
Internal energy at 298.15 K (Hartree): -450.511337
Enthalpy at 298.15 K (Hartree): -450.510393
Free energy at 298.15 K (Hartree): -450.54689
Heat capacity at 298.15 K (cal/mol K): 19.823
Atomization energy at 0 K (kcal/mol): -1013.123948153
Atomization energy at 298.15 K (kcal/mol): -1018.5594311111
Atomization enthalpy at 298.15 K (kcal/mol): -1023.8920025931
Atomization free energy at 298.15 K (kcal/mol): -944.209654755