Molecule SMILES: CC12CC(CO)(O1)C2O
Rotational constants A, B, C (GHz): 2.74365, 1.3256, 1.09285
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1168.8483
Zero-point vibrational energy (Hartree): 0.157299
Internal energy at 0 K (Hartree): -460.10176
Internal energy at 298.15 K (Hartree): -460.092733
Enthalpy at 298.15 K (Hartree): -460.091789
Free energy at 298.15 K (Hartree): -460.135212
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1772.5001994491
Atomization energy at 298.15 K (kcal/mol): -1783.7219428961
Atomization enthalpy at 298.15 K (kcal/mol): -1794.3908509141
Atomization free energy at 298.15 K (kcal/mol): -1643.7246849961