Molecule SMILES: C1CC1Oc2n[nH]nn2
Rotational constants A, B, C (GHz): 5.64865, 0.99938, 0.90284
Dipole moment mu (Debye): 0.5968
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1249.9916
Zero-point vibrational energy (Hartree): 0.114098
Internal energy at 0 K (Hartree): -450.082479
Internal energy at 298.15 K (Hartree): -450.075059
Enthalpy at 298.15 K (Hartree): -450.074115
Free energy at 298.15 K (Hartree): -450.115565
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1439.33621857
Atomization energy at 298.15 K (kcal/mol): -1448.0109029861
Atomization enthalpy at 298.15 K (kcal/mol): -1456.3078269841
Atomization free energy at 298.15 K (kcal/mol): -1336.352579035