Molecule SMILES: CC1OCC2OC12C#N
Rotational constants A, B, C (GHz): 2.60309, 1.5872, 1.18965
Dipole moment mu (Debye): 3.0816
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1044.6354
Zero-point vibrational energy (Hartree): 0.12394
Internal energy at 0 K (Hartree): -437.881777
Internal energy at 298.15 K (Hartree): -437.873819
Enthalpy at 298.15 K (Hartree): -437.872874
Free energy at 298.15 K (Hartree): -437.914282
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1622.8731884351
Atomization energy at 298.15 K (kcal/mol): -1632.100080771
Atomization enthalpy at 298.15 K (kcal/mol): -1640.989373265
Atomization free energy at 298.15 K (kcal/mol): -1513.50778237