Molecule SMILES: OC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.82792, 2.58708, 2.11429
Dipole moment mu (Debye): 1.2474
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 694.4021
Zero-point vibrational energy (Hartree): 0.1318
Internal energy at 0 K (Hartree): -346.525463
Internal energy at 298.15 K (Hartree): -346.519693
Enthalpy at 298.15 K (Hartree): -346.518749
Free energy at 298.15 K (Hartree): -346.554775
Heat capacity at 298.15 K (cal/mol K): 24.807
Atomization energy at 0 K (kcal/mol): -1588.411021664
Atomization energy at 298.15 K (kcal/mol): -1599.0115312011
Atomization enthalpy at 298.15 K (kcal/mol): -1607.902078713
Atomization free energy at 298.15 K (kcal/mol): -1480.047747472