Molecule SMILES: C1OC23C4C5N4C2CC135
Rotational constants A, B, C (GHz): 3.31268, 2.16964, 1.9277
Dipole moment mu (Debye): 1.5427
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 775.5241
Zero-point vibrational energy (Hartree): 0.126397
Internal energy at 0 K (Hartree): -400.594863
Internal energy at 298.15 K (Hartree): -400.589171
Enthalpy at 298.15 K (Hartree): -400.588227
Free energy at 298.15 K (Hartree): -400.624491
Heat capacity at 298.15 K (cal/mol K): 24.575
Atomization energy at 0 K (kcal/mol): -1579.507923972
Atomization energy at 298.15 K (kcal/mol): -1590.157379211
Atomization enthalpy at 298.15 K (kcal/mol): -1599.047299214
Atomization free energy at 298.15 K (kcal/mol): -1468.593198186