Molecule SMILES: CC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 3.46607, 1.82811, 1.37693
Dipole moment mu (Debye): 2.607
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 930.0859
Zero-point vibrational energy (Hartree): 0.141621
Internal energy at 0 K (Hartree): -363.851011
Internal energy at 298.15 K (Hartree): -363.843313
Enthalpy at 298.15 K (Hartree): -363.842369
Free energy at 298.15 K (Hartree): -363.882884
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1643.748530338
Atomization energy at 298.15 K (kcal/mol): -1654.0271277581
Atomization enthalpy at 298.15 K (kcal/mol): -1663.510671275
Atomization free energy at 298.15 K (kcal/mol): -1529.99871889