Molecule SMILES: COCCCC(=O)N
Rotational constants A, B, C (GHz): 7.56077, 0.6789, 0.63779
Dipole moment mu (Debye): 4.3099
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1728.9296
Zero-point vibrational energy (Hartree): 0.163204
Internal energy at 0 K (Hartree): -402.226159
Internal energy at 298.15 K (Hartree): -402.215887
Enthalpy at 298.15 K (Hartree): -402.214943
Free energy at 298.15 K (Hartree): -402.263222
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1742.1388039931
Atomization energy at 298.15 K (kcal/mol): -1752.578671226
Atomization enthalpy at 298.15 K (kcal/mol): -1763.248206753
Atomization free energy at 298.15 K (kcal/mol): -1618.018778811