Molecule SMILES: CC1CC=C2CCC12C
Rotational constants A, B, C (GHz): 2.2095, 1.60257, 1.4522
Dipole moment mu (Debye): 0.3699
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1106.1442
Zero-point vibrational energy (Hartree): 0.206597
Internal energy at 0 K (Hartree): -351.149107
Internal energy at 298.15 K (Hartree): -351.140408
Enthalpy at 298.15 K (Hartree): -351.139464
Free energy at 298.15 K (Hartree): -351.181687
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -2211.5531865331
Atomization energy at 298.15 K (kcal/mol): -2226.5368464351
Atomization enthalpy at 298.15 K (kcal/mol): -2239.577738473
Atomization free energy at 298.15 K (kcal/mol): -2056.2566317041