Molecule SMILES: CC1C(C)C1OC1CC1
Rotational constants A, B, C (GHz): 2.86441, 1.04723, 0.93383
Dipole moment mu (Debye): 0.9215
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1406.4334
Zero-point vibrational energy (Hartree): 0.203787
Internal energy at 0 K (Hartree): -388.253097
Internal energy at 298.15 K (Hartree): -388.242929
Enthalpy at 298.15 K (Hartree): -388.241985
Free energy at 298.15 K (Hartree): -388.288777
Heat capacity at 298.15 K (cal/mol K): 37.554
Atomization energy at 0 K (kcal/mol): -2140.1319946801
Atomization energy at 298.15 K (kcal/mol): -2154.1932163521
Atomization enthalpy at 298.15 K (kcal/mol): -2167.23410839
Atomization free energy at 298.15 K (kcal/mol): -1986.524694079