Molecule SMILES: CC12CC(=NO)C1O2
Rotational constants A, B, C (GHz): 5.56771, 1.31061, 1.18165
Dipole moment mu (Debye): 2.0126
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1009.3815
Zero-point vibrational energy (Hartree): 0.116784
Internal energy at 0 K (Hartree): -399.718217
Internal energy at 298.15 K (Hartree): -399.710589
Enthalpy at 298.15 K (Hartree): -399.709645
Free energy at 298.15 K (Hartree): -399.749977
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1424.085867343
Atomization energy at 298.15 K (kcal/mol): -1432.6306573961
Atomization enthalpy at 298.15 K (kcal/mol): -1440.9282089031
Atomization free energy at 298.15 K (kcal/mol): -1323.3800854781