Molecule SMILES: CC1OC1C1(C)CN1
Rotational constants A, B, C (GHz): 3.24221, 1.63429, 1.39938
Dipole moment mu (Debye): 2.1983
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 980.0968
Zero-point vibrational energy (Hartree): 0.164086
Internal energy at 0 K (Hartree): -365.017538
Internal energy at 298.15 K (Hartree): -365.008941
Enthalpy at 298.15 K (Hartree): -365.007997
Free energy at 298.15 K (Hartree): -365.051043
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1747.9031016671
Atomization energy at 298.15 K (kcal/mol): -1759.394673984
Atomization enthalpy at 298.15 K (kcal/mol): -1770.064209511
Atomization free energy at 298.15 K (kcal/mol): -1621.806423135