Molecule SMILES: COCCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.69936, 0.87653, 0.74508
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1609.2965
Zero-point vibrational energy (Hartree): 0.193062
Internal energy at 0 K (Hartree): -441.440946
Internal energy at 298.15 K (Hartree): -441.430515
Enthalpy at 298.15 K (Hartree): -441.429571
Free energy at 298.15 K (Hartree): -441.47723
Heat capacity at 298.15 K (cal/mol K): 37.263
Atomization energy at 0 K (kcal/mol): -1972.7289087141
Atomization energy at 298.15 K (kcal/mol): -1985.7352877571
Atomization enthalpy at 298.15 K (kcal/mol): -1998.18318379
Atomization free energy at 298.15 K (kcal/mol): -1825.621973844