Molecule SMILES: CC(C)(CNC=O)C#C
Rotational constants A, B, C (GHz): 2.86785, 0.96506, 0.90613
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1385.4157
Zero-point vibrational energy (Hartree): 0.167982
Internal energy at 0 K (Hartree): -403.147533
Internal energy at 298.15 K (Hartree): -403.136945
Enthalpy at 298.15 K (Hartree): -403.136001
Free energy at 298.15 K (Hartree): -403.183359
Heat capacity at 298.15 K (cal/mol K): 38.462
Atomization energy at 0 K (kcal/mol): -1925.628083174
Atomization energy at 298.15 K (kcal/mol): -1936.7594653251
Atomization enthalpy at 298.15 K (kcal/mol): -1948.021369348
Atomization free energy at 298.15 K (kcal/mol): -1791.860734626