Molecule SMILES: CC#CCNC(=O)C=O
Rotational constants A, B, C (GHz): 3.28161, 0.68383, 0.5961
Dipole moment mu (Debye): 2.7018
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1830.1856
Zero-point vibrational energy (Hartree): 0.121465
Internal energy at 0 K (Hartree): -437.89569
Internal energy at 298.15 K (Hartree): -437.885405
Enthalpy at 298.15 K (Hartree): -437.884461
Free energy at 298.15 K (Hartree): -437.934403
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1631.603721152
Atomization energy at 298.15 K (kcal/mol): -1639.370400045
Atomization enthalpy at 298.15 K (kcal/mol): -1648.260320048
Atomization free energy at 298.15 K (kcal/mol): -1526.133890959