Molecule SMILES: CC1CN=C(CC#C)O1
Rotational constants A, B, C (GHz): 3.01909, 1.1257, 0.9188
Dipole moment mu (Debye): 1.6352
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1307.1267
Zero-point vibrational energy (Hartree): 0.146626
Internal energy at 0 K (Hartree): -401.940816
Internal energy at 298.15 K (Hartree): -401.931745
Enthalpy at 298.15 K (Hartree): -401.930801
Free energy at 298.15 K (Hartree): -401.975652
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1796.253925135
Atomization energy at 298.15 K (kcal/mol): -1806.560132951
Atomization enthalpy at 298.15 K (kcal/mol): -1816.636044964
Atomization free energy at 298.15 K (kcal/mol): -1675.2363044491