Molecule SMILES: CC1CC(C1)C1CCC1
Rotational constants A, B, C (GHz): 4.57615, 0.80472, 0.74173
Dipole moment mu (Debye): 0.1143
Isotropic polarizability alpha (Bohr^3): 93.68
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 1660.7561
Zero-point vibrational energy (Hartree): 0.229891
Internal energy at 0 K (Hartree): -352.34266
Internal energy at 298.15 K (Hartree): -352.333234
Enthalpy at 298.15 K (Hartree): -352.33229
Free energy at 298.15 K (Hartree): -352.377343
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2332.6668160961
Atomization energy at 298.15 K (kcal/mol): -2348.9713824431
Atomization enthalpy at 298.15 K (kcal/mol): -2363.198266491
Atomization free energy at 298.15 K (kcal/mol): -2165.3189509221