Molecule SMILES: C1CC1OC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.33929, 1.03104, 0.98925
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1277.6094
Zero-point vibrational energy (Hartree): 0.1715
Internal energy at 0 K (Hartree): -403.043823
Internal energy at 298.15 K (Hartree): -403.035872
Enthalpy at 298.15 K (Hartree): -403.034928
Free energy at 298.15 K (Hartree): -403.077284
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1860.549124784
Atomization energy at 298.15 K (kcal/mol): -1873.335248168
Atomization enthalpy at 298.15 K (kcal/mol): -1884.597152191
Atomization free energy at 298.15 K (kcal/mol): -1725.2977174511