Molecule SMILES: C1C2C3OC4C3N1CC24
Rotational constants A, B, C (GHz): 3.29539, 2.1662, 1.92641
Dipole moment mu (Debye): 1.2071
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 792.8457
Zero-point vibrational energy (Hartree): 0.153304
Internal energy at 0 K (Hartree): -401.908946
Internal energy at 298.15 K (Hartree): -401.903705
Enthalpy at 298.15 K (Hartree): -401.902761
Free energy at 298.15 K (Hartree): -401.938211
Heat capacity at 298.15 K (cal/mol K): 23.98
Atomization energy at 0 K (kcal/mol): -1776.2552133051
Atomization energy at 298.15 K (kcal/mol): -1788.964780591
Atomization enthalpy at 298.15 K (kcal/mol): -1799.040692604
Atomization free energy at 298.15 K (kcal/mol): -1651.7417399801