Molecule SMILES: C1CC(O1)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.82454, 1.11924, 1.05209
Dipole moment mu (Debye): 2.4934
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1134.2498
Zero-point vibrational energy (Hartree): 0.11419
Internal energy at 0 K (Hartree): -453.919573
Internal energy at 298.15 K (Hartree): -453.912262
Enthalpy at 298.15 K (Hartree): -453.911318
Free energy at 298.15 K (Hartree): -453.953096
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1497.9863472551
Atomization energy at 298.15 K (kcal/mol): -1506.730057661
Atomization enthalpy at 298.15 K (kcal/mol): -1515.026981659
Atomization free energy at 298.15 K (kcal/mol): -1395.637119319