Molecule SMILES: OC1C2NC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.25383, 1.32477, 1.04325
Dipole moment mu (Debye): 4.0518
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1097.0414
Zero-point vibrational energy (Hartree): 0.099111
Internal energy at 0 K (Hartree): -436.609553
Internal energy at 298.15 K (Hartree): -436.60143
Enthalpy at 298.15 K (Hartree): -436.600486
Free energy at 298.15 K (Hartree): -436.642307
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1452.3927983331
Atomization energy at 298.15 K (kcal/mol): -1459.7390461961
Atomization enthalpy at 298.15 K (kcal/mol): -1467.442974189
Atomization free energy at 298.15 K (kcal/mol): -1356.554603781