Molecule SMILES: CC1C2CC(O2)C1=NO
Rotational constants A, B, C (GHz): 2.48107, 1.58599, 1.16577
Dipole moment mu (Debye): 1.5548
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1089.6931
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -439.018926
Internal energy at 298.15 K (Hartree): -439.010928
Enthalpy at 298.15 K (Hartree): -439.009984
Free energy at 298.15 K (Hartree): -439.051251
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1708.5928003621
Atomization energy at 298.15 K (kcal/mol): -1719.571697826
Atomization enthalpy at 298.15 K (kcal/mol): -1729.647609839
Atomization free energy at 298.15 K (kcal/mol): -1585.743480905