Molecule SMILES: CC1OCCOC1C#N
Rotational constants A, B, C (GHz): 2.06684, 1.76824, 1.23236
Dipole moment mu (Debye): 3.6353
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1072.4913
Zero-point vibrational energy (Hartree): 0.148217
Internal energy at 0 K (Hartree): -439.095708
Internal energy at 298.15 K (Hartree): -439.087313
Enthalpy at 298.15 K (Hartree): -439.086368
Free energy at 298.15 K (Hartree): -439.1286
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1756.7741964001
Atomization energy at 298.15 K (kcal/mol): -1767.503972791
Atomization enthalpy at 298.15 K (kcal/mol): -1777.579257295
Atomization free energy at 298.15 K (kcal/mol): -1634.2806745461