Molecule SMILES: CC1CC(C)C=C1
Rotational constants A, B, C (GHz): 5.1244, 1.90931, 1.57139
Dipole moment mu (Debye): 0.1979
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 861.4228
Zero-point vibrational energy (Hartree): 0.172241
Internal energy at 0 K (Hartree): -273.806874
Internal energy at 298.15 K (Hartree): -273.799453
Enthalpy at 298.15 K (Hartree): -273.798509
Free energy at 298.15 K (Hartree): -273.838115
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1804.837620746
Atomization energy at 298.15 K (kcal/mol): -1817.0677711561
Atomization enthalpy at 298.15 K (kcal/mol): -1827.737934192
Atomization free energy at 298.15 K (kcal/mol): -1680.326029948