Molecule SMILES: CCC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.15724, 1.57698, 1.35372
Dipole moment mu (Debye): 0.2037
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1000.0106
Zero-point vibrational energy (Hartree): 0.178109
Internal energy at 0 K (Hartree): -311.875064
Internal energy at 298.15 K (Hartree): -311.867367
Enthalpy at 298.15 K (Hartree): -311.866423
Free energy at 298.15 K (Hartree): -311.906847
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1943.779408508
Atomization energy at 298.15 K (kcal/mol): -1956.7255466871
Atomization enthalpy at 298.15 K (kcal/mol): -1967.988078219
Atomization free energy at 298.15 K (kcal/mol): -1810.4808091831