Molecule SMILES: OC1C2NC(C#C)C12O
Rotational constants A, B, C (GHz): 2.23569, 1.52221, 1.33409
Dipole moment mu (Debye): 1.4182
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1036.5419
Zero-point vibrational energy (Hartree): 0.122469
Internal energy at 0 K (Hartree): -437.782048
Internal energy at 298.15 K (Hartree): -437.773513
Enthalpy at 298.15 K (Hartree): -437.772569
Free energy at 298.15 K (Hartree): -437.814846
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1560.292343374
Atomization energy at 298.15 K (kcal/mol): -1569.157163017
Atomization enthalpy at 298.15 K (kcal/mol): -1578.04708302
Atomization free energy at 298.15 K (kcal/mol): -1451.110797446