Molecule SMILES: OC1C2C3NC2(C#C)C13
Rotational constants A, B, C (GHz): 3.28215, 1.39419, 1.11559
Dipole moment mu (Debye): 2.5841
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1073.4671
Zero-point vibrational energy (Hartree): 0.123637
Internal energy at 0 K (Hartree): -400.609161
Internal energy at 298.15 K (Hartree): -400.601562
Enthalpy at 298.15 K (Hartree): -400.600618
Free energy at 298.15 K (Hartree): -400.64104
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1588.480047654
Atomization energy at 298.15 K (kcal/mol): -1597.9328432301
Atomization enthalpy at 298.15 K (kcal/mol): -1606.822763233
Atomization free energy at 298.15 K (kcal/mol): -1478.977844627