Molecule SMILES: CC12C3C4C(C14O)C23O
Rotational constants A, B, C (GHz): 2.57398, 1.72095, 1.36202
Dipole moment mu (Debye): 1.1406
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 988.4613
Zero-point vibrational energy (Hartree): 0.133232
Internal energy at 0 K (Hartree): -421.70868
Internal energy at 298.15 K (Hartree): -421.700437
Enthalpy at 298.15 K (Hartree): -421.699493
Free energy at 298.15 K (Hartree): -421.740806
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1662.8574344061
Atomization energy at 298.15 K (kcal/mol): -1672.7946669301
Atomization enthalpy at 298.15 K (kcal/mol): -1682.2775829381
Atomization free energy at 298.15 K (kcal/mol): -1546.8768284631