Molecule SMILES: CN1C2C3OC2(C)C13C
Rotational constants A, B, C (GHz): 2.22673, 1.69838, 1.54282
Dipole moment mu (Debye): 1.6296
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1030.8765
Zero-point vibrational energy (Hartree): 0.167923
Internal energy at 0 K (Hartree): -403.044267
Internal energy at 298.15 K (Hartree): -403.035268
Enthalpy at 298.15 K (Hartree): -403.034324
Free energy at 298.15 K (Hartree): -403.077254
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1860.82773878
Atomization energy at 298.15 K (kcal/mol): -1872.956232732
Atomization enthalpy at 298.15 K (kcal/mol): -1884.218136755
Atomization free energy at 298.15 K (kcal/mol): -1725.278892181