Molecule SMILES: N=C1OC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.61554, 1.00453, 0.94878
Dipole moment mu (Debye): 2.6251
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1240.3808
Zero-point vibrational energy (Hartree): 0.122832
Internal energy at 0 K (Hartree): -400.686191
Internal energy at 298.15 K (Hartree): -400.678008
Enthalpy at 298.15 K (Hartree): -400.677064
Free energy at 298.15 K (Hartree): -400.71929
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1636.817065924
Atomization energy at 298.15 K (kcal/mol): -1645.903396244
Atomization enthalpy at 298.15 K (kcal/mol): -1654.793316247
Atomization free energy at 298.15 K (kcal/mol): -1528.080423877