Molecule SMILES: CC12CC(=NO)C1(C)O2
Rotational constants A, B, C (GHz): 2.88009, 1.23563, 0.98951
Dipole moment mu (Debye): 1.9625
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1233.6236
Zero-point vibrational energy (Hartree): 0.144305
Internal energy at 0 K (Hartree): -439.017976
Internal energy at 298.15 K (Hartree): -439.00865
Enthalpy at 298.15 K (Hartree): -439.007706
Free energy at 298.15 K (Hartree): -439.051708
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1707.996666812
Atomization energy at 298.15 K (kcal/mol): -1718.142232324
Atomization enthalpy at 298.15 K (kcal/mol): -1728.218144337
Atomization free energy at 298.15 K (kcal/mol): -1586.0302525181