Molecule SMILES: CC(C)(C#C)C(=O)NC
Rotational constants A, B, C (GHz): 2.12451, 1.35418, 1.01331
Dipole moment mu (Debye): 2.9006
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1280.9026
Zero-point vibrational energy (Hartree): 0.167501
Internal energy at 0 K (Hartree): -403.157541
Internal energy at 298.15 K (Hartree): -403.146586
Enthalpy at 298.15 K (Hartree): -403.145642
Free energy at 298.15 K (Hartree): -403.193881
Heat capacity at 298.15 K (cal/mol K): 39.286
Atomization energy at 0 K (kcal/mol): -1931.908193246
Atomization energy at 298.15 K (kcal/mol): -1942.809279594
Atomization enthalpy at 298.15 K (kcal/mol): -1954.071183617
Atomization free energy at 298.15 K (kcal/mol): -1798.463384324