Molecule SMILES: CC12CNC1C(O2)C#C
Rotational constants A, B, C (GHz): 3.07246, 1.32818, 1.10395
Dipole moment mu (Debye): 2.6036
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1141.2318
Zero-point vibrational energy (Hartree): 0.146194
Internal energy at 0 K (Hartree): -401.866889
Internal energy at 298.15 K (Hartree): -401.858332
Enthalpy at 298.15 K (Hartree): -401.857388
Free energy at 298.15 K (Hartree): -401.899968
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1749.8640672921
Atomization energy at 298.15 K (kcal/mol): -1760.4928147341
Atomization enthalpy at 298.15 K (kcal/mol): -1770.568726747
Atomization free energy at 298.15 K (kcal/mol): -1627.743913293