Molecule SMILES: CC12CC(C3OC13)C2=O
Rotational constants A, B, C (GHz): 2.55568, 1.8677, 1.45126
Dipole moment mu (Debye): 0.9653
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 942.0366
Zero-point vibrational energy (Hartree): 0.136071
Internal energy at 0 K (Hartree): -421.801425
Internal energy at 298.15 K (Hartree): -421.794095
Enthalpy at 298.15 K (Hartree): -421.793151
Free energy at 298.15 K (Hartree): -421.832968
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1721.0557566111
Atomization energy at 298.15 K (kcal/mol): -1731.5659048521
Atomization enthalpy at 298.15 K (kcal/mol): -1741.0488208601
Atomization free energy at 298.15 K (kcal/mol): -1604.7093129211