Molecule SMILES: COCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.48851, 1.23964, 1.07451
Dipole moment mu (Debye): 1.8888
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1197.4467
Zero-point vibrational energy (Hartree): 0.174753
Internal energy at 0 K (Hartree): -386.11518
Internal energy at 298.15 K (Hartree): -386.105727
Enthalpy at 298.15 K (Hartree): -386.104783
Free energy at 298.15 K (Hartree): -386.149194
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1821.1026540261
Atomization energy at 298.15 K (kcal/mol): -1832.9456313831
Atomization enthalpy at 298.15 K (kcal/mol): -1844.208162915
Atomization free energy at 298.15 K (kcal/mol): -1688.691979936