Molecule SMILES: CNC(=O)CCCCO
Rotational constants A, B, C (GHz): 6.75592, 0.47218, 0.45331
Dipole moment mu (Debye): 2.39
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 2402.4061
Zero-point vibrational energy (Hartree): 0.192216
Internal energy at 0 K (Hartree): -441.517979
Internal energy at 298.15 K (Hartree): -441.506396
Enthalpy at 298.15 K (Hartree): -441.505452
Free energy at 298.15 K (Hartree): -441.556989
Heat capacity at 298.15 K (cal/mol K): 39.062
Atomization energy at 0 K (kcal/mol): -2021.0678095111
Atomization energy at 298.15 K (kcal/mol): -2033.351298186
Atomization enthalpy at 298.15 K (kcal/mol): -2045.799194219
Atomization free energy at 298.15 K (kcal/mol): -1875.671464175