Molecule SMILES: C1CC1Oc2nnon2
Rotational constants A, B, C (GHz): 5.71066, 0.98759, 0.89222
Dipole moment mu (Debye): 3.5193
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1244.6273
Zero-point vibrational energy (Hartree): 0.100164
Internal energy at 0 K (Hartree): -469.919155
Internal energy at 298.15 K (Hartree): -469.911817
Enthalpy at 298.15 K (Hartree): -469.910873
Free energy at 298.15 K (Hartree): -469.952116
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1349.119877149
Atomization energy at 298.15 K (kcal/mol): -1356.957464559
Atomization enthalpy at 298.15 K (kcal/mol): -1364.661392552
Atomization free energy at 298.15 K (kcal/mol): -1252.795363122