Molecule SMILES: CCC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.13292, 1.18119, 1.0844
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1265.7627
Zero-point vibrational energy (Hartree): 0.208079
Internal energy at 0 K (Hartree): -388.282507
Internal energy at 298.15 K (Hartree): -388.274076
Enthalpy at 298.15 K (Hartree): -388.273131
Free energy at 298.15 K (Hartree): -388.315412
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -2158.5870343701
Atomization energy at 298.15 K (kcal/mol): -2173.7382391751
Atomization enthalpy at 298.15 K (kcal/mol): -2186.778503704
Atomization free energy at 298.15 K (kcal/mol): -2003.2383962941