Molecule SMILES: C1COc2c1onn2
Rotational constants A, B, C (GHz): 4.95031, 2.15903, 1.5337
Dipole moment mu (Debye): 4.9059
Isotropic polarizability alpha (Bohr^3): 56.41
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 747.7041
Zero-point vibrational energy (Hartree): 0.085006
Internal energy at 0 K (Hartree): -414.612893
Internal energy at 298.15 K (Hartree): -414.606887
Enthalpy at 298.15 K (Hartree): -414.605943
Free energy at 298.15 K (Hartree): -414.643519
Heat capacity at 298.15 K (cal/mol K): 21.817
Atomization energy at 0 K (kcal/mol): -1209.732557997
Atomization energy at 298.15 K (kcal/mol): -1216.628881907
Atomization enthalpy at 298.15 K (kcal/mol): -1223.1474453991
Atomization free energy at 298.15 K (kcal/mol): -1128.0635166651