Molecule SMILES: CC1CC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.5812, 1.43518, 1.36577
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1074.2702
Zero-point vibrational energy (Hartree): 0.199826
Internal energy at 0 K (Hartree): -313.096694
Internal energy at 298.15 K (Hartree): -313.087875
Enthalpy at 298.15 K (Hartree): -313.086931
Free energy at 298.15 K (Hartree): -313.129463
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -2082.511608264
Atomization energy at 298.15 K (kcal/mol): -2096.5307868331
Atomization enthalpy at 298.15 K (kcal/mol): -2108.979310375
Atomization free energy at 298.15 K (kcal/mol): -1936.460771041