Molecule SMILES: NC12C(OC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.34308, 1.56408, 1.29205
Dipole moment mu (Debye): 3.1639
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1015.5683
Zero-point vibrational energy (Hartree): 0.099474
Internal energy at 0 K (Hartree): -436.633401
Internal energy at 298.15 K (Hartree): -436.625305
Enthalpy at 298.15 K (Hartree): -436.624361
Free energy at 298.15 K (Hartree): -436.666005
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1467.357632965
Atomization energy at 298.15 K (kcal/mol): -1474.720823571
Atomization enthalpy at 298.15 K (kcal/mol): -1482.424751564
Atomization free energy at 298.15 K (kcal/mol): -1371.425312063