Molecule SMILES: CC12CN1C1(C)COC21
Rotational constants A, B, C (GHz): 2.59675, 1.63123, 1.40077
Dipole moment mu (Debye): 0.6121
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1044.876
Zero-point vibrational energy (Hartree): 0.170234
Internal energy at 0 K (Hartree): -403.080818
Internal energy at 298.15 K (Hartree): -403.072514
Enthalpy at 298.15 K (Hartree): -403.07157
Free energy at 298.15 K (Hartree): -403.11303
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1883.7638202391
Atomization energy at 298.15 K (kcal/mol): -1896.3284329461
Atomization enthalpy at 298.15 K (kcal/mol): -1907.590336969
Atomization free energy at 298.15 K (kcal/mol): -1747.728654165