Molecule SMILES: CC1=CCC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.40769, 1.31143, 1.13122
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1204.1309
Zero-point vibrational energy (Hartree): 0.2069
Internal energy at 0 K (Hartree): -351.171764
Internal energy at 298.15 K (Hartree): -351.163251
Enthalpy at 298.15 K (Hartree): -351.162307
Free energy at 298.15 K (Hartree): -351.204031
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -2225.770657946
Atomization energy at 298.15 K (kcal/mol): -2240.8710345221
Atomization enthalpy at 298.15 K (kcal/mol): -2253.91192656
Atomization free energy at 298.15 K (kcal/mol): -2070.2776928