Molecule SMILES: COCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.2681, 0.67971, 0.61016
Dipole moment mu (Debye): 3.4659
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1823.2559
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -440.262908
Internal energy at 298.15 K (Hartree): -440.252997
Enthalpy at 298.15 K (Hartree): -440.252053
Free energy at 298.15 K (Hartree): -440.29915
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1861.351081286
Atomization energy at 298.15 K (kcal/mol): -1872.906659521
Atomization enthalpy at 298.15 K (kcal/mol): -1884.168563544
Atomization free energy at 298.15 K (kcal/mol): -1727.58875281