Molecule SMILES: O=C1OC2(COC12)C#N
Rotational constants A, B, C (GHz): 2.96017, 1.50508, 1.15994
Dipole moment mu (Debye): 2.5217
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 990.1349
Zero-point vibrational energy (Hartree): 0.077218
Internal energy at 0 K (Hartree): -472.6122
Internal energy at 298.15 K (Hartree): -472.605162
Enthalpy at 298.15 K (Hartree): -472.604217
Free energy at 298.15 K (Hartree): -472.644055
Heat capacity at 298.15 K (cal/mol K): 25.553
Atomization energy at 0 K (kcal/mol): -1317.7205818071
Atomization energy at 298.15 K (kcal/mol): -1323.9699439381
Atomization enthalpy at 298.15 K (kcal/mol): -1330.487252412
Atomization free energy at 298.15 K (kcal/mol): -1234.4331947641