Molecule SMILES: CC12C3C4C1C4(C=O)C23
Rotational constants A, B, C (GHz): 4.37421, 1.19146, 1.16333
Dipole moment mu (Debye): 3.4732
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1106.3486
Zero-point vibrational energy (Hartree): 0.133967
Internal energy at 0 K (Hartree): -384.59721
Internal energy at 298.15 K (Hartree): -384.58934
Enthalpy at 298.15 K (Hartree): -384.588395
Free energy at 298.15 K (Hartree): -384.629586
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1729.5848589391
Atomization energy at 298.15 K (kcal/mol): -1739.7567798291
Atomization enthalpy at 298.15 K (kcal/mol): -1749.239068328
Atomization free energy at 298.15 K (kcal/mol): -1614.0171539181