Molecule SMILES: CC12NC1C1OC21C#C
Rotational constants A, B, C (GHz): 2.76351, 1.65393, 1.19145
Dipole moment mu (Debye): 3.4987
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1033.4272
Zero-point vibrational energy (Hartree): 0.121464
Internal energy at 0 K (Hartree): -400.613259
Internal energy at 298.15 K (Hartree): -400.605159
Enthalpy at 298.15 K (Hartree): -400.604215
Free energy at 298.15 K (Hartree): -400.645517
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1591.0515795361
Atomization energy at 298.15 K (kcal/mol): -1600.1899931031
Atomization enthalpy at 298.15 K (kcal/mol): -1609.079913106
Atomization free energy at 298.15 K (kcal/mol): -1481.78720242