Molecule SMILES: OC12CNC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.74912, 1.55966, 1.22041
Dipole moment mu (Debye): 2.0233
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1027.9953
Zero-point vibrational energy (Hartree): 0.122315
Internal energy at 0 K (Hartree): -437.785195
Internal energy at 298.15 K (Hartree): -437.776753
Enthalpy at 298.15 K (Hartree): -437.775808
Free energy at 298.15 K (Hartree): -437.81764
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1562.267114197
Atomization energy at 298.15 K (kcal/mol): -1571.190292177
Atomization enthalpy at 298.15 K (kcal/mol): -1580.079584671
Atomization free energy at 298.15 K (kcal/mol): -1452.864057592