Molecule SMILES: COc1ncno1
Rotational constants A, B, C (GHz): 8.07499, 2.25881, 1.7851
Dipole moment mu (Debye): 2.2981
Isotropic polarizability alpha (Bohr^3): 48.03
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 654.3669
Zero-point vibrational energy (Hartree): 0.079374
Internal energy at 0 K (Hartree): -376.564063
Internal energy at 298.15 K (Hartree): -376.558121
Enthalpy at 298.15 K (Hartree): -376.557176
Free energy at 298.15 K (Hartree): -376.59415
Heat capacity at 298.15 K (cal/mol K): 20.191
Atomization energy at 0 K (kcal/mol): -1082.939344475
Atomization energy at 298.15 K (kcal/mol): -1088.9866487081
Atomization enthalpy at 298.15 K (kcal/mol): -1094.912216195
Atomization free energy at 298.15 K (kcal/mol): -1010.0591941971