Molecule SMILES: CC1C2(O)CNC12C#C
Rotational constants A, B, C (GHz): 2.14004, 1.42917, 1.29272
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1119.0796
Zero-point vibrational energy (Hartree): 0.145262
Internal energy at 0 K (Hartree): -401.864148
Internal energy at 298.15 K (Hartree): -401.854709
Enthalpy at 298.15 K (Hartree): -401.853765
Free energy at 298.15 K (Hartree): -401.89805
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1748.1440651231
Atomization energy at 298.15 K (kcal/mol): -1758.219349627
Atomization enthalpy at 298.15 K (kcal/mol): -1768.29526164
Atomization free energy at 298.15 K (kcal/mol): -1626.540351031