Molecule SMILES: C1C2C3OCCN2C13
Rotational constants A, B, C (GHz): 4.27375, 2.30639, 1.87375
Dipole moment mu (Debye): 0.3428
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 747.8758
Zero-point vibrational energy (Hartree): 0.145201
Internal energy at 0 K (Hartree): -363.787662
Internal energy at 298.15 K (Hartree): -363.78189
Enthalpy at 298.15 K (Hartree): -363.780946
Free energy at 298.15 K (Hartree): -363.817182
Heat capacity at 298.15 K (cal/mol K): 24.162
Atomization energy at 0 K (kcal/mol): -1603.9964626971
Atomization energy at 298.15 K (kcal/mol): -1615.483642451
Atomization enthalpy at 298.15 K (kcal/mol): -1624.967185968
Atomization free energy at 298.15 K (kcal/mol): -1488.770122572