Molecule SMILES: CC1(CC#N)C2COC12
Rotational constants A, B, C (GHz): 3.87403, 1.02387, 1.01043
Dipole moment mu (Debye): 4.5821
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1231.2048
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -401.917563
Internal energy at 298.15 K (Hartree): -401.909048
Enthalpy at 298.15 K (Hartree): -401.908104
Free energy at 298.15 K (Hartree): -401.950884
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1781.662458358
Atomization energy at 298.15 K (kcal/mol): -1792.317561178
Atomization enthalpy at 298.15 K (kcal/mol): -1802.393473191
Atomization free energy at 298.15 K (kcal/mol): -1659.694161537