Molecule SMILES: C1CC1c2c(nno2)O
Rotational constants A, B, C (GHz): 3.197, 1.30865, 1.00188
Dipole moment mu (Debye): 3.0306
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1146.0119
Zero-point vibrational energy (Hartree): 0.11239
Internal energy at 0 K (Hartree): -453.909617
Internal energy at 298.15 K (Hartree): -453.901838
Enthalpy at 298.15 K (Hartree): -453.900894
Free energy at 298.15 K (Hartree): -453.942533
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1491.7388676511
Atomization energy at 298.15 K (kcal/mol): -1500.188903845
Atomization enthalpy at 298.15 K (kcal/mol): -1508.485827843
Atomization free energy at 298.15 K (kcal/mol): -1389.0087417521