Molecule SMILES: CCC(=O)NC(C)C#C
Rotational constants A, B, C (GHz): 3.51647, 0.78563, 0.71403
Dipole moment mu (Debye): 3.0421
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1661.8466
Zero-point vibrational energy (Hartree): 0.167756
Internal energy at 0 K (Hartree): -403.157017
Internal energy at 298.15 K (Hartree): -403.146067
Enthalpy at 298.15 K (Hartree): -403.145123
Free energy at 298.15 K (Hartree): -403.194695
Heat capacity at 298.15 K (cal/mol K): 38.484
Atomization energy at 0 K (kcal/mol): -1931.57937853
Atomization energy at 298.15 K (kcal/mol): -1942.483602423
Atomization enthalpy at 298.15 K (kcal/mol): -1953.745506446
Atomization free energy at 298.15 K (kcal/mol): -1798.9741766501