Molecule SMILES: CC1CCC(C)C=CC1
Rotational constants A, B, C (GHz): 2.48541, 1.23864, 0.98149
Dipole moment mu (Debye): 0.2067
Isotropic polarizability alpha (Bohr^3): 94.38
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1362.8824
Zero-point vibrational energy (Hartree): 0.230545
Internal energy at 0 K (Hartree): -352.378647
Internal energy at 298.15 K (Hartree): -352.36908
Enthalpy at 298.15 K (Hartree): -352.368136
Free energy at 298.15 K (Hartree): -352.412776
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -2355.248982479
Atomization energy at 298.15 K (kcal/mol): -2371.4650700571
Atomization enthalpy at 298.15 K (kcal/mol): -2385.691954105
Atomization free energy at 298.15 K (kcal/mol): -2187.5534773191