Molecule SMILES: N=C1OC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.0813, 1.75286, 1.06719
Dipole moment mu (Debye): 2.5732
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1119.9793
Zero-point vibrational energy (Hartree): 0.122552
Internal energy at 0 K (Hartree): -400.691504
Internal energy at 298.15 K (Hartree): -400.683251
Enthalpy at 298.15 K (Hartree): -400.682307
Free energy at 298.15 K (Hartree): -400.724461
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1640.151021241
Atomization energy at 298.15 K (kcal/mol): -1649.193425931
Atomization enthalpy at 298.15 K (kcal/mol): -1658.083345934
Atomization free energy at 298.15 K (kcal/mol): -1531.325272916