Molecule SMILES: CN=C1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.77553, 1.34336, 1.08736
Dipole moment mu (Debye): 1.85
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1147.55
Zero-point vibrational energy (Hartree): 0.122209
Internal energy at 0 K (Hartree): -400.673439
Internal energy at 298.15 K (Hartree): -400.664896
Enthalpy at 298.15 K (Hartree): -400.663952
Free energy at 298.15 K (Hartree): -400.707023
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1628.815071156
Atomization energy at 298.15 K (kcal/mol): -1637.675498236
Atomization enthalpy at 298.15 K (kcal/mol): -1646.565418239
Atomization free energy at 298.15 K (kcal/mol): -1520.382770974