Molecule SMILES: C1C2NC11COCOC21
Rotational constants A, B, C (GHz): 3.19205, 1.73969, 1.42545
Dipole moment mu (Debye): 1.4732
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 936.1829
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -438.997197
Internal energy at 298.15 K (Hartree): -438.990704
Enthalpy at 298.15 K (Hartree): -438.98976
Free energy at 298.15 K (Hartree): -439.027759
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1694.9576573011
Atomization energy at 298.15 K (kcal/mol): -1706.88095581
Atomization enthalpy at 298.15 K (kcal/mol): -1716.956867823
Atomization free energy at 298.15 K (kcal/mol): -1571.002039477