Molecule SMILES: COCC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.10646, 1.07036, 0.92725
Dipole moment mu (Debye): 1.0615
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1347.6422
Zero-point vibrational energy (Hartree): 0.180944
Internal energy at 0 K (Hartree): -424.174972
Internal energy at 298.15 K (Hartree): -424.165543
Enthalpy at 298.15 K (Hartree): -424.164599
Free energy at 298.15 K (Hartree): -424.209549
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1954.7746212061
Atomization energy at 298.15 K (kcal/mol): -1967.521839032
Atomization enthalpy at 298.15 K (kcal/mol): -1979.37673906
Atomization free energy at 298.15 K (kcal/mol): -1813.590116278