Molecule SMILES: C1OC11C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.02216, 1.52656, 1.41925
Dipole moment mu (Debye): 1.0992
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 954.1679
Zero-point vibrational energy (Hartree): 0.150127
Internal energy at 0 K (Hartree): -401.854848
Internal energy at 298.15 K (Hartree): -401.848463
Enthalpy at 298.15 K (Hartree): -401.847519
Free energy at 298.15 K (Hartree): -401.885353
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1742.3082314231
Atomization energy at 298.15 K (kcal/mol): -1754.299928413
Atomization enthalpy at 298.15 K (kcal/mol): -1764.375840426
Atomization free energy at 298.15 K (kcal/mol): -1618.5728692581