Molecule SMILES: CN1CC(C#C)C1C=O
Rotational constants A, B, C (GHz): 1.93652, 1.53727, 0.96222
Dipole moment mu (Debye): 2.8761
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1243.472
Zero-point vibrational energy (Hartree): 0.144745
Internal energy at 0 K (Hartree): -401.89172
Internal energy at 298.15 K (Hartree): -401.882253
Enthalpy at 298.15 K (Hartree): -401.881309
Free energy at 298.15 K (Hartree): -401.926597
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -1765.4457432711
Atomization energy at 298.15 K (kcal/mol): -1775.5034575231
Atomization enthalpy at 298.15 K (kcal/mol): -1785.579369536
Atomization free energy at 298.15 K (kcal/mol): -1644.4538504541