Molecule SMILES: N=C1OC2C(CC12)C#C
Rotational constants A, B, C (GHz): 5.42282, 1.02552, 0.94026
Dipole moment mu (Debye): 2.0365
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1218.0297
Zero-point vibrational energy (Hartree): 0.124112
Internal energy at 0 K (Hartree): -400.69566
Internal energy at 298.15 K (Hartree): -400.687891
Enthalpy at 298.15 K (Hartree): -400.686947
Free energy at 298.15 K (Hartree): -400.728265
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1642.758948645
Atomization energy at 298.15 K (kcal/mol): -1652.105067691
Atomization enthalpy at 298.15 K (kcal/mol): -1660.994987694
Atomization free energy at 298.15 K (kcal/mol): -1533.712317152