Molecule SMILES: CC(C)C1CCC=C1
Rotational constants A, B, C (GHz): 3.84883, 1.40467, 1.08978
Dipole moment mu (Debye): 0.1214
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1157.1645
Zero-point vibrational energy (Hartree): 0.200924
Internal energy at 0 K (Hartree): -313.092702
Internal energy at 298.15 K (Hartree): -313.084084
Enthalpy at 298.15 K (Hartree): -313.08314
Free energy at 298.15 K (Hartree): -313.125657
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -2080.006592336
Atomization energy at 298.15 K (kcal/mol): -2094.1519002141
Atomization enthalpy at 298.15 K (kcal/mol): -2106.600423756
Atomization free energy at 298.15 K (kcal/mol): -1934.072471787