Molecule SMILES: OC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.51015, 2.75349, 2.23897
Dipole moment mu (Debye): 2.2949
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 670.3617
Zero-point vibrational energy (Hartree): 0.119911
Internal energy at 0 K (Hartree): -362.566331
Internal energy at 298.15 K (Hartree): -362.560501
Enthalpy at 298.15 K (Hartree): -362.559557
Free energy at 298.15 K (Hartree): -362.595831
Heat capacity at 298.15 K (cal/mol K): 24.085
Atomization energy at 0 K (kcal/mol): -1465.451888132
Atomization energy at 298.15 K (kcal/mol): -1475.1255668761
Atomization enthalpy at 298.15 K (kcal/mol): -1483.423118383
Atomization free energy at 298.15 K (kcal/mol): -1363.583959599