Molecule SMILES: CCC1(OC)C2CC1C2
Rotational constants A, B, C (GHz): 2.1648, 1.66049, 1.16872
Dipole moment mu (Debye): 1.0373
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1182.1538
Zero-point vibrational energy (Hartree): 0.205575
Internal energy at 0 K (Hartree): -388.229881
Internal energy at 298.15 K (Hartree): -388.220681
Enthalpy at 298.15 K (Hartree): -388.219737
Free energy at 298.15 K (Hartree): -388.263785
Heat capacity at 298.15 K (cal/mol K): 35.59
Atomization energy at 0 K (kcal/mol): -2125.563745736
Atomization energy at 298.15 K (kcal/mol): -2140.23239612
Atomization enthalpy at 298.15 K (kcal/mol): -2153.273288158
Atomization free energy at 298.15 K (kcal/mol): -1970.841989151