Molecule SMILES: CC1=CCCC1(C)C
Rotational constants A, B, C (GHz): 2.36633, 2.16937, 1.53623
Dipole moment mu (Debye): 0.1974
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 981.5042
Zero-point vibrational energy (Hartree): 0.199802
Internal energy at 0 K (Hartree): -313.101263
Internal energy at 298.15 K (Hartree): -313.092332
Enthalpy at 298.15 K (Hartree): -313.091388
Free energy at 298.15 K (Hartree): -313.133878
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -2085.378696885
Atomization energy at 298.15 K (kcal/mol): -2099.3275944461
Atomization enthalpy at 298.15 K (kcal/mol): -2111.776117988
Atomization free energy at 298.15 K (kcal/mol): -1939.231223276