Molecule SMILES: CC1CC2C=C(C)CC12
Rotational constants A, B, C (GHz): 2.70636, 1.33449, 1.15971
Dipole moment mu (Debye): 0.2648
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1217.6545
Zero-point vibrational energy (Hartree): 0.206962
Internal energy at 0 K (Hartree): -351.171624
Internal energy at 298.15 K (Hartree): -351.162877
Enthalpy at 298.15 K (Hartree): -351.161933
Free energy at 298.15 K (Hartree): -351.20484
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -2225.6828066861
Atomization energy at 298.15 K (kcal/mol): -2240.6363461561
Atomization enthalpy at 298.15 K (kcal/mol): -2253.677238194
Atomization free energy at 298.15 K (kcal/mol): -2070.785347581