Molecule SMILES: CN1CC1C1OC1(C)C
Rotational constants A, B, C (GHz): 3.2781, 0.95671, 0.87861
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1456.0656
Zero-point vibrational energy (Hartree): 0.191375
Internal energy at 0 K (Hartree): -404.303957
Internal energy at 298.15 K (Hartree): -404.293757
Enthalpy at 298.15 K (Hartree): -404.292813
Free energy at 298.15 K (Hartree): -404.339448
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -2023.442931076
Atomization energy at 298.15 K (kcal/mol): -2036.5948922071
Atomization enthalpy at 298.15 K (kcal/mol): -2049.04278824
Atomization free energy at 298.15 K (kcal/mol): -1876.094405241