Molecule SMILES: N=C1NC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.55702, 1.30433, 1.08584
Dipole moment mu (Debye): 3.219
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1091.9695
Zero-point vibrational energy (Hartree): 0.112045
Internal energy at 0 K (Hartree): -416.769795
Internal energy at 298.15 K (Hartree): -416.761892
Enthalpy at 298.15 K (Hartree): -416.760947
Free energy at 298.15 K (Hartree): -416.802142
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1540.675157016
Atomization energy at 298.15 K (kcal/mol): -1549.048009603
Atomization enthalpy at 298.15 K (kcal/mol): -1557.344306092
Atomization free energy at 298.15 K (kcal/mol): -1437.844002168