Molecule SMILES: COCC1NC1CC=O
Rotational constants A, B, C (GHz): 4.79339, 0.60429, 0.56978
Dipole moment mu (Debye): 2.6474
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1935.9936
Zero-point vibrational energy (Hartree): 0.168499
Internal energy at 0 K (Hartree): -440.249356
Internal energy at 298.15 K (Hartree): -440.239086
Enthalpy at 298.15 K (Hartree): -440.238142
Free energy at 298.15 K (Hartree): -440.286472
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1852.847079318
Atomization energy at 298.15 K (kcal/mol): -1864.177381822
Atomization enthalpy at 298.15 K (kcal/mol): -1875.439285845
Atomization free energy at 298.15 K (kcal/mol): -1719.6331937081