Molecule SMILES: COC1C2C3C2N(C)C13
Rotational constants A, B, C (GHz): 2.73926, 1.60449, 1.2531
Dipole moment mu (Debye): 1.1459
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1074.4443
Zero-point vibrational energy (Hartree): 0.170552
Internal energy at 0 K (Hartree): -403.061734
Internal energy at 298.15 K (Hartree): -403.053366
Enthalpy at 298.15 K (Hartree): -403.052421
Free energy at 298.15 K (Hartree): -403.094674
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1871.7884384831
Atomization energy at 298.15 K (kcal/mol): -1884.3128906141
Atomization enthalpy at 298.15 K (kcal/mol): -1895.574167128
Atomization free energy at 298.15 K (kcal/mol): -1736.210098961