Molecule SMILES: CCC#CCNCC=O
Rotational constants A, B, C (GHz): 3.46862, 0.53549, 0.48001
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 2276.3466
Zero-point vibrational energy (Hartree): 0.168253
Internal energy at 0 K (Hartree): -403.1188
Internal energy at 298.15 K (Hartree): -403.107807
Enthalpy at 298.15 K (Hartree): -403.106863
Free energy at 298.15 K (Hartree): -403.157822
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -1907.5978670771
Atomization energy at 298.15 K (kcal/mol): -1918.475108083
Atomization enthalpy at 298.15 K (kcal/mol): -1929.737012106
Atomization free energy at 298.15 K (kcal/mol): -1775.8360372931