Molecule SMILES: CC1CC2CC=CC12C
Rotational constants A, B, C (GHz): 2.22568, 1.56698, 1.40992
Dipole moment mu (Debye): 0.1254
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1122.3117
Zero-point vibrational energy (Hartree): 0.206533
Internal energy at 0 K (Hartree): -351.17076
Internal energy at 298.15 K (Hartree): -351.161989
Enthalpy at 298.15 K (Hartree): -351.161045
Free energy at 298.15 K (Hartree): -351.203616
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2225.14063891
Atomization energy at 298.15 K (kcal/mol): -2240.0791181641
Atomization enthalpy at 298.15 K (kcal/mol): -2253.120010202
Atomization free energy at 298.15 K (kcal/mol): -2070.0172765651