Molecule SMILES: O=C1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.66387, 1.85367, 1.70672
Dipole moment mu (Debye): 2.7413
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 798.1183
Zero-point vibrational energy (Hartree): 0.130991
Internal energy at 0 K (Hartree): -346.503169
Internal energy at 298.15 K (Hartree): -346.497016
Enthalpy at 298.15 K (Hartree): -346.496072
Free energy at 298.15 K (Hartree): -346.533244
Heat capacity at 298.15 K (cal/mol K): 25.102
Atomization energy at 0 K (kcal/mol): -1574.4213360181
Atomization energy at 298.15 K (kcal/mol): -1584.781509608
Atomization enthalpy at 298.15 K (kcal/mol): -1593.67205712
Atomization free energy at 298.15 K (kcal/mol): -1466.536851193