Molecule SMILES: OC1CC2NC12CC#C
Rotational constants A, B, C (GHz): 2.93385, 1.25483, 1.04711
Dipole moment mu (Debye): 2.7496
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1181.7857
Zero-point vibrational energy (Hartree): 0.146631
Internal energy at 0 K (Hartree): -401.866012
Internal energy at 298.15 K (Hartree): -401.857317
Enthalpy at 298.15 K (Hartree): -401.856373
Free energy at 298.15 K (Hartree): -401.899723
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1749.313741899
Atomization energy at 298.15 K (kcal/mol): -1759.8558930991
Atomization enthalpy at 298.15 K (kcal/mol): -1769.931805112
Atomization free energy at 298.15 K (kcal/mol): -1627.5901735881