Molecule SMILES: CCC1(CCC=C1)CC
Rotational constants A, B, C (GHz): 2.1202, 1.34176, 1.06174
Dipole moment mu (Debye): 0.1144
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1325.5488
Zero-point vibrational energy (Hartree): 0.229278
Internal energy at 0 K (Hartree): -352.378426
Internal energy at 298.15 K (Hartree): -352.368469
Enthalpy at 298.15 K (Hartree): -352.367525
Free energy at 298.15 K (Hartree): -352.412966
Heat capacity at 298.15 K (cal/mol K): 38.401
Atomization energy at 0 K (kcal/mol): -2355.11030299
Atomization energy at 298.15 K (kcal/mol): -2371.0816620581
Atomization enthalpy at 298.15 K (kcal/mol): -2385.308546106
Atomization free energy at 298.15 K (kcal/mol): -2187.672704029