Molecule SMILES: O=C1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.37136, 2.4624, 2.02214
Dipole moment mu (Debye): 3.4248
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 676.3528
Zero-point vibrational energy (Hartree): 0.109232
Internal energy at 0 K (Hartree): -345.371935
Internal energy at 298.15 K (Hartree): -345.366667
Enthalpy at 298.15 K (Hartree): -345.365723
Free energy at 298.15 K (Hartree): -345.401072
Heat capacity at 298.15 K (cal/mol K): 22.102
Atomization energy at 0 K (kcal/mol): -1492.413439826
Atomization energy at 298.15 K (kcal/mol): -1501.551853393
Atomization enthalpy at 298.15 K (kcal/mol): -1509.256408895
Atomization free energy at 298.15 K (kcal/mol): -1397.3113133311