Molecule SMILES: CN(CCCC#C)C=O
Rotational constants A, B, C (GHz): 4.62641, 0.56695, 0.55381
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1996.7248
Zero-point vibrational energy (Hartree): 0.168502
Internal energy at 0 K (Hartree): -403.141384
Internal energy at 298.15 K (Hartree): -403.130736
Enthalpy at 298.15 K (Hartree): -403.129792
Free energy at 298.15 K (Hartree): -403.178501
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1921.7695303331
Atomization energy at 298.15 K (kcal/mol): -1932.8632619441
Atomization enthalpy at 298.15 K (kcal/mol): -1944.125165967
Atomization free energy at 298.15 K (kcal/mol): -1788.812295904