Molecule SMILES: CC(CCC#C)C(N)=O
Rotational constants A, B, C (GHz): 3.13194, 0.73549, 0.67932
Dipole moment mu (Debye): 3.4257
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1700.0914
Zero-point vibrational energy (Hartree): 0.167952
Internal energy at 0 K (Hartree): -403.157554
Internal energy at 298.15 K (Hartree): -403.146435
Enthalpy at 298.15 K (Hartree): -403.145491
Free energy at 298.15 K (Hartree): -403.195348
Heat capacity at 298.15 K (cal/mol K): 38.865
Atomization energy at 0 K (kcal/mol): -1931.9163508631
Atomization energy at 298.15 K (kcal/mol): -1942.7145257351
Atomization enthalpy at 298.15 K (kcal/mol): -1953.976429758
Atomization free energy at 298.15 K (kcal/mol): -1799.3839400271