Molecule SMILES: CC#CC1CCN=CO1
Rotational constants A, B, C (GHz): 2.99443, 1.01671, 0.98326
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1328.5067
Zero-point vibrational energy (Hartree): 0.148107
Internal energy at 0 K (Hartree): -401.938191
Internal energy at 298.15 K (Hartree): -401.929213
Enthalpy at 298.15 K (Hartree): -401.928269
Free energy at 298.15 K (Hartree): -401.974537
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1794.6067140101
Atomization energy at 298.15 K (kcal/mol): -1804.9712801631
Atomization enthalpy at 298.15 K (kcal/mol): -1815.047192176
Atomization free energy at 298.15 K (kcal/mol): -1674.5366319141