Molecule SMILES: CC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.73859, 2.08513, 2.0851
Dipole moment mu (Debye): 0.0087
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 798.1118
Zero-point vibrational energy (Hartree): 0.180443
Internal energy at 0 K (Hartree): -311.892406
Internal energy at 298.15 K (Hartree): -311.885988
Enthalpy at 298.15 K (Hartree): -311.885044
Free energy at 298.15 K (Hartree): -311.92227
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1954.661669586
Atomization energy at 298.15 K (kcal/mol): -1968.4103917761
Atomization enthalpy at 298.15 K (kcal/mol): -1979.672923308
Atomization free energy at 298.15 K (kcal/mol): -1820.1588804901