Molecule SMILES: CC1OC1C1(O)CCC1
Rotational constants A, B, C (GHz): 2.68452, 1.32002, 1.1701
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1176.5296
Zero-point vibrational energy (Hartree): 0.180789
Internal energy at 0 K (Hartree): -424.194649
Internal energy at 298.15 K (Hartree): -424.185256
Enthalpy at 298.15 K (Hartree): -424.184312
Free energy at 298.15 K (Hartree): -424.228788
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -1967.1221157991
Atomization energy at 298.15 K (kcal/mol): -1979.891923949
Atomization enthalpy at 298.15 K (kcal/mol): -1991.746823977
Atomization free energy at 298.15 K (kcal/mol): -1825.6627619291