Molecule SMILES: N=C1OCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.89331, 1.24858, 1.12937
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1078.8155
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -416.757609
Internal energy at 298.15 K (Hartree): -416.749993
Enthalpy at 298.15 K (Hartree): -416.749048
Free energy at 298.15 K (Hartree): -416.789765
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1533.028332342
Atomization energy at 298.15 K (kcal/mol): -1541.581280012
Atomization enthalpy at 298.15 K (kcal/mol): -1549.877576501
Atomization free energy at 298.15 K (kcal/mol): -1430.077323275