Molecule SMILES: CCC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 1.90216, 1.56798, 1.07681
Dipole moment mu (Debye): 1.7316
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1254.7182
Zero-point vibrational energy (Hartree): 0.205331
Internal energy at 0 K (Hartree): -388.261798
Internal energy at 298.15 K (Hartree): -388.252329
Enthalpy at 298.15 K (Hartree): -388.251385
Free energy at 298.15 K (Hartree): -388.296132
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -2145.5919504891
Atomization energy at 298.15 K (kcal/mol): -2160.0918009521
Atomization enthalpy at 298.15 K (kcal/mol): -2173.13269299
Atomization free energy at 298.15 K (kcal/mol): -1991.1400227741