Molecule SMILES: CC1C(C#C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.26933, 1.35444, 1.11268
Dipole moment mu (Debye): 3.2936
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1169.5073
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.940747
Internal energy at 298.15 K (Hartree): -401.93122
Enthalpy at 298.15 K (Hartree): -401.930275
Free energy at 298.15 K (Hartree): -401.975076
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -1796.2106270141
Atomization energy at 298.15 K (kcal/mol): -1806.2306907261
Atomization enthalpy at 298.15 K (kcal/mol): -1816.30597523
Atomization free energy at 298.15 K (kcal/mol): -1674.8748592651