Molecule SMILES: CC12CC1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.91847, 1.73787, 1.61123
Dipole moment mu (Debye): 0.188
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 965.6866
Zero-point vibrational energy (Hartree): 0.185451
Internal energy at 0 K (Hartree): -349.942716
Internal energy at 298.15 K (Hartree): -349.935613
Enthalpy at 298.15 K (Hartree): -349.934669
Free energy at 298.15 K (Hartree): -349.973526
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -2082.3835964281
Atomization energy at 298.15 K (kcal/mol): -2096.5916552061
Atomization enthalpy at 298.15 K (kcal/mol): -2108.446555234
Atomization free energy at 298.15 K (kcal/mol): -1939.3473124411