Molecule SMILES: OC12CC1(OC2=N)C#C
Rotational constants A, B, C (GHz): 2.80606, 1.40394, 1.17361
Dipole moment mu (Debye): 1.6607
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1055.8941
Zero-point vibrational energy (Hartree): 0.098511
Internal energy at 0 K (Hartree): -436.612031
Internal energy at 298.15 K (Hartree): -436.603889
Enthalpy at 298.15 K (Hartree): -436.602945
Free energy at 298.15 K (Hartree): -436.644627
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1453.9477656351
Atomization energy at 298.15 K (kcal/mol): -1461.282090827
Atomization enthalpy at 298.15 K (kcal/mol): -1468.98601882
Atomization free energy at 298.15 K (kcal/mol): -1358.0104246611