Molecule SMILES: CCC1(CC1)OC2CC2
Rotational constants A, B, C (GHz): 2.49359, 1.16521, 0.92307
Dipole moment mu (Debye): 1.0095
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1395.2184
Zero-point vibrational energy (Hartree): 0.203743
Internal energy at 0 K (Hartree): -388.255579
Internal energy at 298.15 K (Hartree): -388.245677
Enthalpy at 298.15 K (Hartree): -388.244733
Free energy at 298.15 K (Hartree): -388.291033
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -2141.6894720181
Atomization energy at 298.15 K (kcal/mol): -2155.9176110841
Atomization enthalpy at 298.15 K (kcal/mol): -2168.958503122
Atomization free energy at 298.15 K (kcal/mol): -1987.9403543831