Molecule SMILES: CC12CC(CO)(O1)C=C2
Rotational constants A, B, C (GHz): 3.49335, 1.25767, 1.17414
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1132.1983
Zero-point vibrational energy (Hartree): 0.157991
Internal energy at 0 K (Hartree): -422.982919
Internal energy at 298.15 K (Hartree): -422.974461
Enthalpy at 298.15 K (Hartree): -422.973517
Free energy at 298.15 K (Hartree): -423.015694
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1834.6022551431
Atomization energy at 298.15 K (kcal/mol): -1846.1816787201
Atomization enthalpy at 298.15 K (kcal/mol): -1856.8505867381
Atomization free energy at 298.15 K (kcal/mol): -1705.6579407691