Molecule SMILES: O=C1CC2NC12CC#C
Rotational constants A, B, C (GHz): 3.5285, 1.18485, 0.97972
Dipole moment mu (Debye): 3.294
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1181.0912
Zero-point vibrational energy (Hartree): 0.122648
Internal energy at 0 K (Hartree): -400.684734
Internal energy at 298.15 K (Hartree): -400.676356
Enthalpy at 298.15 K (Hartree): -400.675412
Free energy at 298.15 K (Hartree): -400.718144
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1635.902785311
Atomization energy at 298.15 K (kcal/mol): -1644.8667513761
Atomization enthalpy at 298.15 K (kcal/mol): -1653.756671379
Atomization free energy at 298.15 K (kcal/mol): -1527.361298563