Molecule SMILES: CC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.60046, 2.1992, 2.028
Dipole moment mu (Debye): 1.5362
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 774.5876
Zero-point vibrational energy (Hartree): 0.155851
Internal energy at 0 K (Hartree): -347.779499
Internal energy at 298.15 K (Hartree): -347.773066
Enthalpy at 298.15 K (Hartree): -347.772122
Free energy at 298.15 K (Hartree): -347.809689
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1747.478278074
Atomization energy at 298.15 K (kcal/mol): -1759.439854632
Atomization enthalpy at 298.15 K (kcal/mol): -1769.516394154
Atomization free energy at 298.15 K (kcal/mol): -1626.294995012