Molecule SMILES: N=C1OC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.83, 1.31345, 1.15054
Dipole moment mu (Debye): 2.9649
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1066.904
Zero-point vibrational energy (Hartree): 0.124892
Internal energy at 0 K (Hartree): -400.705293
Internal energy at 298.15 K (Hartree): -400.698021
Enthalpy at 298.15 K (Hartree): -400.697077
Free energy at 298.15 K (Hartree): -400.736822
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1648.803742842
Atomization energy at 298.15 K (kcal/mol): -1658.461733861
Atomization enthalpy at 298.15 K (kcal/mol): -1667.351653864
Atomization free energy at 298.15 K (kcal/mol): -1539.081911665