Molecule SMILES: CN(C)C(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.00758, 1.1441, 0.91483
Dipole moment mu (Debye): 2.6602
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1279.3915
Zero-point vibrational energy (Hartree): 0.120738
Internal energy at 0 K (Hartree): -437.877809
Internal energy at 298.15 K (Hartree): -437.867588
Enthalpy at 298.15 K (Hartree): -437.866644
Free energy at 298.15 K (Hartree): -437.914058
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1620.3832327231
Atomization energy at 298.15 K (kcal/mol): -1628.190072192
Atomization enthalpy at 298.15 K (kcal/mol): -1637.079992195
Atomization free energy at 298.15 K (kcal/mol): -1513.367220354