Molecule SMILES: O=C1C2C3OC1C23C#N
Rotational constants A, B, C (GHz): 3.0998, 1.46862, 1.22265
Dipole moment mu (Debye): 2.4748
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 970.0617
Zero-point vibrational energy (Hartree): 0.077382
Internal energy at 0 K (Hartree): -435.433726
Internal energy at 298.15 K (Hartree): -435.427057
Enthalpy at 298.15 K (Hartree): -435.426113
Free energy at 298.15 K (Hartree): -435.46515
Heat capacity at 298.15 K (cal/mol K): 25.125
Atomization energy at 0 K (kcal/mol): -1342.4023933041
Atomization energy at 298.15 K (kcal/mol): -1348.883933765
Atomization enthalpy at 298.15 K (kcal/mol): -1355.401869748
Atomization free energy at 298.15 K (kcal/mol): -1259.100573554