Molecule SMILES: CC1(C)OCOC1C#N
Rotational constants A, B, C (GHz): 2.29938, 1.63245, 1.2578
Dipole moment mu (Debye): 3.8931
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1063.4955
Zero-point vibrational energy (Hartree): 0.146349
Internal energy at 0 K (Hartree): -439.102313
Internal energy at 298.15 K (Hartree): -439.093226
Enthalpy at 298.15 K (Hartree): -439.092282
Free energy at 298.15 K (Hartree): -439.136163
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1760.9188933451
Atomization energy at 298.15 K (kcal/mol): -1771.214433508
Atomization enthalpy at 298.15 K (kcal/mol): -1781.290345521
Atomization free energy at 298.15 K (kcal/mol): -1639.026525113