Molecule SMILES: O=C1C2C3OC2(C#N)C13
Rotational constants A, B, C (GHz): 2.84751, 1.64777, 1.2059
Dipole moment mu (Debye): 3.5777
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 955.2896
Zero-point vibrational energy (Hartree): 0.076649
Internal energy at 0 K (Hartree): -435.403831
Internal energy at 298.15 K (Hartree): -435.39717
Enthalpy at 298.15 K (Hartree): -435.396225
Free energy at 298.15 K (Hartree): -435.435175
Heat capacity at 298.15 K (cal/mol K): 25.29
Atomization energy at 0 K (kcal/mol): -1323.6430117491
Atomization energy at 298.15 K (kcal/mol): -1330.1295722821
Atomization enthalpy at 298.15 K (kcal/mol): -1336.646880756
Atomization free energy at 298.15 K (kcal/mol): -1240.290991279