Molecule SMILES: OC1CC2C3CC1CC23
Rotational constants A, B, C (GHz): 2.78895, 1.65634, 1.49822
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 990.7026
Zero-point vibrational energy (Hartree): 0.186718
Internal energy at 0 K (Hartree): -387.108562
Internal energy at 298.15 K (Hartree): -387.101315
Enthalpy at 298.15 K (Hartree): -387.100371
Free energy at 298.15 K (Hartree): -387.139952
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -2049.7776012791
Atomization energy at 298.15 K (kcal/mol): -2063.894671252
Atomization enthalpy at 298.15 K (kcal/mol): -2075.74957128
Atomization free energy at 298.15 K (kcal/mol): -1906.8492488401