Molecule SMILES: CC1COC1=NCC#C
Rotational constants A, B, C (GHz): 3.39167, 0.88691, 0.79133
Dipole moment mu (Debye): 2.7899
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1490.5444
Zero-point vibrational energy (Hartree): 0.145671
Internal energy at 0 K (Hartree): -401.907106
Internal energy at 298.15 K (Hartree): -401.897613
Enthalpy at 298.15 K (Hartree): -401.896669
Free energy at 298.15 K (Hartree): -401.943153
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1775.1005967451
Atomization energy at 298.15 K (kcal/mol): -1785.141995763
Atomization enthalpy at 298.15 K (kcal/mol): -1795.217907776
Atomization free energy at 298.15 K (kcal/mol): -1654.842889458