Molecule SMILES: CC1(CC#C)CN=CO1
Rotational constants A, B, C (GHz): 3.35775, 1.15135, 1.08161
Dipole moment mu (Debye): 1.5263
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1180.0082
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -401.936405
Internal energy at 298.15 K (Hartree): -401.927527
Enthalpy at 298.15 K (Hartree): -401.926582
Free energy at 298.15 K (Hartree): -401.97034
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1793.485982936
Atomization energy at 298.15 K (kcal/mol): -1803.9132999891
Atomization enthalpy at 298.15 K (kcal/mol): -1813.988584493
Atomization free energy at 298.15 K (kcal/mol): -1671.9029766411