Molecule SMILES: CN(C)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.25517, 1.32415, 0.97157
Dipole moment mu (Debye): 4.3955
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1258.1258
Zero-point vibrational energy (Hartree): 0.144634
Internal energy at 0 K (Hartree): -439.069705
Internal energy at 298.15 K (Hartree): -439.05937
Enthalpy at 298.15 K (Hartree): -439.058426
Free energy at 298.15 K (Hartree): -439.105394
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -1740.457079873
Atomization energy at 298.15 K (kcal/mol): -1749.969488804
Atomization enthalpy at 298.15 K (kcal/mol): -1760.045400817
Atomization free energy at 298.15 K (kcal/mol): -1619.718700692