Molecule SMILES: NC1(C#C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.18415, 1.14017, 1.09535
Dipole moment mu (Debye): 4.1131
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1095.2678
Zero-point vibrational energy (Hartree): 0.099086
Internal energy at 0 K (Hartree): -436.628314
Internal energy at 298.15 K (Hartree): -436.620237
Enthalpy at 298.15 K (Hartree): -436.619293
Free energy at 298.15 K (Hartree): -436.660826
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1464.165494682
Atomization energy at 298.15 K (kcal/mol): -1471.540607959
Atomization enthalpy at 298.15 K (kcal/mol): -1479.2445359521
Atomization free energy at 298.15 K (kcal/mol): -1368.175442952