Molecule SMILES: CC1(CN1)C1OCCO1
Rotational constants A, B, C (GHz): 2.82659, 1.47862, 1.25238
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1089.6932
Zero-point vibrational energy (Hartree): 0.171692
Internal energy at 0 K (Hartree): -440.259313
Internal energy at 298.15 K (Hartree): -440.25059
Enthalpy at 298.15 K (Hartree): -440.249645
Free energy at 298.15 K (Hartree): -440.293172
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1859.0951864311
Atomization energy at 298.15 K (kcal/mol): -1871.396245358
Atomization enthalpy at 298.15 K (kcal/mol): -1882.657521872
Atomization free energy at 298.15 K (kcal/mol): -1723.837504008