Molecule SMILES: COCC1(CN1)C(C)O
Rotational constants A, B, C (GHz): 3.02443, 0.98582, 0.85924
Dipole moment mu (Debye): 2.2213
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1454.9425
Zero-point vibrational energy (Hartree): 0.192954
Internal energy at 0 K (Hartree): -441.447221
Internal energy at 298.15 K (Hartree): -441.4369
Enthalpy at 298.15 K (Hartree): -441.435955
Free energy at 298.15 K (Hartree): -441.482757
Heat capacity at 298.15 K (cal/mol K): 37.825
Atomization energy at 0 K (kcal/mol): -1976.6665276891
Atomization energy at 298.15 K (kcal/mol): -1989.741932722
Atomization enthalpy at 298.15 K (kcal/mol): -2002.189201246
Atomization free energy at 298.15 K (kcal/mol): -1829.0902160871