Molecule SMILES: C1C2C3OCCC3N12
Rotational constants A, B, C (GHz): 3.79791, 2.23687, 1.96615
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 750.972
Zero-point vibrational energy (Hartree): 0.145114
Internal energy at 0 K (Hartree): -363.810646
Internal energy at 298.15 K (Hartree): -363.804429
Enthalpy at 298.15 K (Hartree): -363.803485
Free energy at 298.15 K (Hartree): -363.841002
Heat capacity at 298.15 K (cal/mol K): 24.667
Atomization energy at 0 K (kcal/mol): -1618.4191295531
Atomization energy at 298.15 K (kcal/mol): -1629.627067802
Atomization enthalpy at 298.15 K (kcal/mol): -1639.110611319
Atomization free energy at 298.15 K (kcal/mol): -1503.717386952