Molecule SMILES: CCC1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.95656, 0.93546, 0.8614
Dipole moment mu (Debye): 0.1415
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1466.0365
Zero-point vibrational energy (Hartree): 0.206191
Internal energy at 0 K (Hartree): -351.161941
Internal energy at 298.15 K (Hartree): -351.152785
Enthalpy at 298.15 K (Hartree): -351.151841
Free energy at 298.15 K (Hartree): -351.196336
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -2219.6066370391
Atomization energy at 298.15 K (kcal/mol): -2234.3035253281
Atomization enthalpy at 298.15 K (kcal/mol): -2247.344417366
Atomization free energy at 298.15 K (kcal/mol): -2065.449011045