Molecule SMILES: CC1COCCO1
Rotational constants A, B, C (GHz): 4.64947, 2.42077, 1.74072
Dipole moment mu (Debye): 0.1906
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 748.2453
Zero-point vibrational energy (Hartree): 0.149652
Internal energy at 0 K (Hartree): -346.856186
Internal energy at 298.15 K (Hartree): -346.849489
Enthalpy at 298.15 K (Hartree): -346.848544
Free energy at 298.15 K (Hartree): -346.886477
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1562.772258942
Atomization energy at 298.15 K (kcal/mol): -1573.678365362
Atomization enthalpy at 298.15 K (kcal/mol): -1583.161908879
Atomization free energy at 298.15 K (kcal/mol): -1450.523449022