Molecule SMILES: COC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.8086, 1.91337, 1.60992
Dipole moment mu (Debye): 1.631
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 893.2545
Zero-point vibrational energy (Hartree): 0.140682
Internal energy at 0 K (Hartree): -400.986161
Internal energy at 298.15 K (Hartree): -400.97769
Enthalpy at 298.15 K (Hartree): -400.976746
Free energy at 298.15 K (Hartree): -401.018989
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1591.880518925
Atomization energy at 298.15 K (kcal/mol): -1601.673424379
Atomization enthalpy at 298.15 K (kcal/mol): -1611.156967896
Atomization free energy at 298.15 K (kcal/mol): -1478.4739549