Molecule SMILES: CC(C#C)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.25148, 1.13898, 1.04482
Dipole moment mu (Debye): 1.7265
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1191.9176
Zero-point vibrational energy (Hartree): 0.123973
Internal energy at 0 K (Hartree): -400.746291
Internal energy at 298.15 K (Hartree): -400.737904
Enthalpy at 298.15 K (Hartree): -400.73696
Free energy at 298.15 K (Hartree): -400.779923
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1674.5303568241
Atomization energy at 298.15 K (kcal/mol): -1683.4886753081
Atomization enthalpy at 298.15 K (kcal/mol): -1692.378595311
Atomization free energy at 298.15 K (kcal/mol): -1566.1281770741