Molecule SMILES: CCC1(CC=CC1)CC
Rotational constants A, B, C (GHz): 2.17918, 1.33258, 1.06585
Dipole moment mu (Debye): 0.1374
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1313.7212
Zero-point vibrational energy (Hartree): 0.22914
Internal energy at 0 K (Hartree): -352.378015
Internal energy at 298.15 K (Hartree): -352.368134
Enthalpy at 298.15 K (Hartree): -352.36719
Free energy at 298.15 K (Hartree): -352.412413
Heat capacity at 298.15 K (cal/mol K): 38.326
Atomization energy at 0 K (kcal/mol): -2354.852396791
Atomization energy at 298.15 K (kcal/mol): -2370.8714465431
Atomization enthalpy at 298.15 K (kcal/mol): -2385.098330591
Atomization free energy at 298.15 K (kcal/mol): -2187.3256915521