Molecule SMILES: CN(CC#CCO)C=O
Rotational constants A, B, C (GHz): 4.12211, 0.58362, 0.56937
Dipole moment mu (Debye): 4.0317
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1953.6778
Zero-point vibrational energy (Hartree): 0.14511
Internal energy at 0 K (Hartree): -439.064073
Internal energy at 298.15 K (Hartree): -439.053376
Enthalpy at 298.15 K (Hartree): -439.052432
Free energy at 298.15 K (Hartree): -439.102158
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1736.9229491851
Atomization energy at 298.15 K (kcal/mol): -1746.2081998581
Atomization enthalpy at 298.15 K (kcal/mol): -1756.284111871
Atomization free energy at 298.15 K (kcal/mol): -1617.688081568