Molecule SMILES: O=C1NC2C(OC12)C#C
Rotational constants A, B, C (GHz): 5.68072, 1.04476, 0.95761
Dipole moment mu (Debye): 4.2534
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1164.7659
Zero-point vibrational energy (Hartree): 0.100211
Internal energy at 0 K (Hartree): -436.631613
Internal energy at 298.15 K (Hartree): -436.624032
Enthalpy at 298.15 K (Hartree): -436.623087
Free energy at 298.15 K (Hartree): -436.663963
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1466.235646873
Atomization energy at 298.15 K (kcal/mol): -1473.9220046141
Atomization enthalpy at 298.15 K (kcal/mol): -1481.625305098
Atomization free energy at 298.15 K (kcal/mol): -1370.143938685