Molecule SMILES: CN(C)C(C)(C=O)C#C
Rotational constants A, B, C (GHz): 1.9564, 1.41727, 1.32146
Dipole moment mu (Debye): 1.7975
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1158.3329
Zero-point vibrational energy (Hartree): 0.165957
Internal energy at 0 K (Hartree): -403.098622
Internal energy at 298.15 K (Hartree): -403.087803
Enthalpy at 298.15 K (Hartree): -403.086859
Free energy at 298.15 K (Hartree): -403.133927
Heat capacity at 298.15 K (cal/mol K): 39.194
Atomization energy at 0 K (kcal/mol): -1894.935990475
Atomization energy at 298.15 K (kcal/mol): -1905.9224180471
Atomization enthalpy at 298.15 K (kcal/mol): -1917.18432207
Atomization free energy at 298.15 K (kcal/mol): -1760.8417097381