Molecule SMILES: CN=C1OCC1C#C
Rotational constants A, B, C (GHz): 3.62702, 1.49799, 1.14291
Dipole moment mu (Debye): 1.7708
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1038.4116
Zero-point vibrational energy (Hartree): 0.11724
Internal energy at 0 K (Hartree): -362.616572
Internal energy at 298.15 K (Hartree): -362.60831
Enthalpy at 298.15 K (Hartree): -362.607366
Free energy at 298.15 K (Hartree): -362.649792
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1496.978567801
Atomization energy at 298.15 K (kcal/mol): -1505.126144657
Atomization enthalpy at 298.15 K (kcal/mol): -1513.423696164
Atomization free energy at 298.15 K (kcal/mol): -1397.444972748