Molecule SMILES: CN1C(CC1C#C)C=O
Rotational constants A, B, C (GHz): 3.28819, 1.11817, 0.9689
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1245.3814
Zero-point vibrational energy (Hartree): 0.144765
Internal energy at 0 K (Hartree): -401.891219
Internal energy at 298.15 K (Hartree): -401.881774
Enthalpy at 298.15 K (Hartree): -401.88083
Free energy at 298.15 K (Hartree): -401.925789
Heat capacity at 298.15 K (cal/mol K): 33.956
Atomization energy at 0 K (kcal/mol): -1765.131361262
Atomization energy at 298.15 K (kcal/mol): -1775.2028807121
Atomization enthalpy at 298.15 K (kcal/mol): -1785.278792725
Atomization free energy at 298.15 K (kcal/mol): -1643.946823182