Molecule SMILES: CN1C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.53785, 2.22488, 1.65353
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 821.6779
Zero-point vibrational energy (Hartree): 0.140324
Internal energy at 0 K (Hartree): -363.74466
Internal energy at 298.15 K (Hartree): -363.737363
Enthalpy at 298.15 K (Hartree): -363.736419
Free energy at 298.15 K (Hartree): -363.775752
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1577.012320679
Atomization energy at 298.15 K (kcal/mol): -1587.542549208
Atomization enthalpy at 298.15 K (kcal/mol): -1597.026092725
Atomization free energy at 298.15 K (kcal/mol): -1462.772424702