Molecule SMILES: CC1=C(CCOCC1)C
Rotational constants A, B, C (GHz): 2.24355, 1.46731, 0.96659
Dipole moment mu (Debye): 1.2518
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1299.333
Zero-point vibrational energy (Hartree): 0.206115
Internal energy at 0 K (Hartree): -388.303981
Internal energy at 298.15 K (Hartree): -388.294484
Enthalpy at 298.15 K (Hartree): -388.29354
Free energy at 298.15 K (Hartree): -388.337881
Heat capacity at 298.15 K (cal/mol K): 36.35
Atomization energy at 0 K (kcal/mol): -2172.0621626361
Atomization energy at 298.15 K (kcal/mol): -2186.5444428471
Atomization enthalpy at 298.15 K (kcal/mol): -2199.585334885
Atomization free energy at 298.15 K (kcal/mol): -2017.3378960151