Molecule SMILES: CCC1C2C3C1CC23C
Rotational constants A, B, C (GHz): 4.36321, 1.03203, 0.95119
Dipole moment mu (Debye): 0.2972
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1368.1087
Zero-point vibrational energy (Hartree): 0.205913
Internal energy at 0 K (Hartree): -351.117279
Internal energy at 298.15 K (Hartree): -351.108433
Enthalpy at 298.15 K (Hartree): -351.107489
Free energy at 298.15 K (Hartree): -351.150421
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -2191.580830081
Atomization energy at 298.15 K (kcal/mol): -2206.4722461601
Atomization enthalpy at 298.15 K (kcal/mol): -2219.513138198
Atomization free energy at 298.15 K (kcal/mol): -2036.6369353101