Molecule SMILES: CC(C)C1CC(C)C=C1
Rotational constants A, B, C (GHz): 3.19553, 0.96589, 0.7992
Dipole moment mu (Debye): 0.1341
Isotropic polarizability alpha (Bohr^3): 95.31
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1562.3929
Zero-point vibrational energy (Hartree): 0.228664
Internal energy at 0 K (Hartree): -352.383226
Internal energy at 298.15 K (Hartree): -352.373126
Enthalpy at 298.15 K (Hartree): -352.372182
Free energy at 298.15 K (Hartree): -352.418152
Heat capacity at 298.15 K (cal/mol K): 38.734
Atomization energy at 0 K (kcal/mol): -2358.12234619
Atomization energy at 298.15 K (kcal/mol): -2374.0039714711
Atomization enthalpy at 298.15 K (kcal/mol): -2388.230855519
Atomization free energy at 298.15 K (kcal/mol): -2190.9269657031