Molecule SMILES: CC(CCNC=O)C#C
Rotational constants A, B, C (GHz): 3.87581, 0.64554, 0.59538
Dipole moment mu (Debye): 3.2334
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1855.2855
Zero-point vibrational energy (Hartree): 0.168758
Internal energy at 0 K (Hartree): -403.14554
Internal energy at 298.15 K (Hartree): -403.134913
Enthalpy at 298.15 K (Hartree): -403.133969
Free energy at 298.15 K (Hartree): -403.18283
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -1924.377457737
Atomization energy at 298.15 K (kcal/mol): -1935.484367037
Atomization enthalpy at 298.15 K (kcal/mol): -1946.74627106
Atomization free energy at 298.15 K (kcal/mol): -1791.5287823651