Molecule SMILES: CC12CC(=NO)C1C2O
Rotational constants A, B, C (GHz): 2.76593, 1.20239, 1.01403
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1227.0279
Zero-point vibrational energy (Hartree): 0.145519
Internal energy at 0 K (Hartree): -439.01305
Internal energy at 298.15 K (Hartree): -439.003947
Enthalpy at 298.15 K (Hartree): -439.003003
Free energy at 298.15 K (Hartree): -439.046554
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1704.9055574781
Atomization energy at 298.15 K (kcal/mol): -1715.191057497
Atomization enthalpy at 298.15 K (kcal/mol): -1725.26696951
Atomization free energy at 298.15 K (kcal/mol): -1582.7960711321