Molecule SMILES: CC12CC(CC1=NO)O2
Rotational constants A, B, C (GHz): 2.7505, 1.50185, 1.14601
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1094.1134
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -439.029429
Internal energy at 298.15 K (Hartree): -439.021287
Enthalpy at 298.15 K (Hartree): -439.020343
Free energy at 298.15 K (Hartree): -439.061832
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1715.1835273891
Atomization energy at 298.15 K (kcal/mol): -1726.072063557
Atomization enthalpy at 298.15 K (kcal/mol): -1736.1479755701
Atomization free energy at 298.15 K (kcal/mol): -1592.3831536341