Molecule SMILES: CC(CCC#C)NC=O
Rotational constants A, B, C (GHz): 2.37432, 0.88446, 0.69719
Dipole moment mu (Debye): 3.571
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1628.8698
Zero-point vibrational energy (Hartree): 0.168357
Internal energy at 0 K (Hartree): -403.14967
Internal energy at 298.15 K (Hartree): -403.139035
Enthalpy at 298.15 K (Hartree): -403.13809
Free energy at 298.15 K (Hartree): -403.186679
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -1926.9690699071
Atomization energy at 298.15 K (kcal/mol): -1938.0709591351
Atomization enthalpy at 298.15 K (kcal/mol): -1949.332235649
Atomization free energy at 298.15 K (kcal/mol): -1793.9440645061