Molecule SMILES: CC1(CN1)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.85604, 1.13247, 1.09265
Dipole moment mu (Debye): 2.7856
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1286.24
Zero-point vibrational energy (Hartree): 0.19181
Internal energy at 0 K (Hartree): -404.315875
Internal energy at 298.15 K (Hartree): -404.305896
Enthalpy at 298.15 K (Hartree): -404.304952
Free energy at 298.15 K (Hartree): -404.350302
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -2030.921583338
Atomization energy at 298.15 K (kcal/mol): -2044.2122239581
Atomization enthalpy at 298.15 K (kcal/mol): -2056.660119991
Atomization free energy at 298.15 K (kcal/mol): -1882.905387927