Molecule SMILES: CCOC12CC1OCC2
Rotational constants A, B, C (GHz): 4.11004, 0.95995, 0.88611
Dipole moment mu (Debye): 2.1293
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1401.6762
Zero-point vibrational energy (Hartree): 0.182089
Internal energy at 0 K (Hartree): -424.205615
Internal energy at 298.15 K (Hartree): -424.196651
Enthalpy at 298.15 K (Hartree): -424.195707
Free energy at 298.15 K (Hartree): -424.239637
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1974.0033794931
Atomization energy at 298.15 K (kcal/mol): -1987.042389004
Atomization enthalpy at 298.15 K (kcal/mol): -1998.8972890321
Atomization free energy at 298.15 K (kcal/mol): -1832.4706070701