Molecule SMILES: CCC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 3.81318, 1.21806, 1.10611
Dipole moment mu (Debye): 1.7809
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1195.3565
Zero-point vibrational energy (Hartree): 0.183309
Internal energy at 0 K (Hartree): -387.078965
Internal energy at 298.15 K (Hartree): -387.070769
Enthalpy at 298.15 K (Hartree): -387.069825
Free energy at 298.15 K (Hartree): -387.111653
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -2031.205217406
Atomization energy at 298.15 K (kcal/mol): -2044.7267813381
Atomization enthalpy at 298.15 K (kcal/mol): -2056.581681366
Atomization free energy at 298.15 K (kcal/mol): -1889.0913716491