Molecule SMILES: CCC1C2CC=CC12C
Rotational constants A, B, C (GHz): 2.28365, 1.41187, 1.12449
Dipole moment mu (Debye): 0.096
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1248.2625
Zero-point vibrational energy (Hartree): 0.206013
Internal energy at 0 K (Hartree): -351.164566
Internal energy at 298.15 K (Hartree): -351.155349
Enthalpy at 298.15 K (Hartree): -351.154405
Free energy at 298.15 K (Hartree): -351.198161
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2221.253848164
Atomization energy at 298.15 K (kcal/mol): -2235.9124584041
Atomization enthalpy at 298.15 K (kcal/mol): -2248.953350442
Atomization free energy at 298.15 K (kcal/mol): -2066.5942149701