Molecule SMILES: CC12CC3OC1C23C=O
Rotational constants A, B, C (GHz): 2.56618, 1.6658, 1.30674
Dipole moment mu (Debye): 2.3335
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1010.6158
Zero-point vibrational energy (Hartree): 0.134633
Internal energy at 0 K (Hartree): -421.773592
Internal energy at 298.15 K (Hartree): -421.765616
Enthalpy at 298.15 K (Hartree): -421.764671
Free energy at 298.15 K (Hartree): -421.806116
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1703.5902986141
Atomization energy at 298.15 K (kcal/mol): -1713.6950760411
Atomization enthalpy at 298.15 K (kcal/mol): -1723.1773645401
Atomization free energy at 298.15 K (kcal/mol): -1587.859441253