Molecule SMILES: CN(CCC#C)C=O
Rotational constants A, B, C (GHz): 5.9583, 0.86832, 0.80263
Dipole moment mu (Debye): 3.1661
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1382.4308
Zero-point vibrational energy (Hartree): 0.140138
Internal energy at 0 K (Hartree): -363.853179
Internal energy at 298.15 K (Hartree): -363.843899
Enthalpy at 298.15 K (Hartree): -363.842955
Free energy at 298.15 K (Hartree): -363.887982
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1645.10896985
Atomization energy at 298.15 K (kcal/mol): -1654.3948480321
Atomization enthalpy at 298.15 K (kcal/mol): -1663.878391549
Atomization free energy at 298.15 K (kcal/mol): -1533.197759772