Molecule SMILES: CC1OCOCC1C#N
Rotational constants A, B, C (GHz): 2.1015, 1.72922, 1.21198
Dipole moment mu (Debye): 4.8241
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1079.0416
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -439.104527
Internal energy at 298.15 K (Hartree): -439.096265
Enthalpy at 298.15 K (Hartree): -439.095321
Free energy at 298.15 K (Hartree): -439.137325
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1762.3081982711
Atomization energy at 298.15 K (kcal/mol): -1773.121433359
Atomization enthalpy at 298.15 K (kcal/mol): -1783.197345372
Atomization free energy at 298.15 K (kcal/mol): -1639.755690571