Molecule SMILES: CC12C3C4C(C4C1=O)C23
Rotational constants A, B, C (GHz): 2.7408, 2.12226, 1.45083
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 910.8212
Zero-point vibrational energy (Hartree): 0.136766
Internal energy at 0 K (Hartree): -384.667014
Internal energy at 298.15 K (Hartree): -384.660026
Enthalpy at 298.15 K (Hartree): -384.659082
Free energy at 298.15 K (Hartree): -384.698142
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1773.3874971751
Atomization energy at 298.15 K (kcal/mol): -1784.1128810031
Atomization enthalpy at 298.15 K (kcal/mol): -1793.595797011
Atomization free energy at 298.15 K (kcal/mol): -1657.0366609221