Molecule SMILES: OC12C3NC1C3C2C#C
Rotational constants A, B, C (GHz): 3.31086, 1.42901, 1.21642
Dipole moment mu (Debye): 1.6997
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1030.1546
Zero-point vibrational energy (Hartree): 0.123501
Internal energy at 0 K (Hartree): -400.613065
Internal energy at 298.15 K (Hartree): -400.605523
Enthalpy at 298.15 K (Hartree): -400.604579
Free energy at 298.15 K (Hartree): -400.644832
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1590.92984279
Atomization energy at 298.15 K (kcal/mol): -1600.4184063791
Atomization enthalpy at 298.15 K (kcal/mol): -1609.308326382
Atomization free energy at 298.15 K (kcal/mol): -1481.357358755