Molecule SMILES: OC1C2NC2C11COC1
Rotational constants A, B, C (GHz): 2.89709, 1.45152, 1.25768
Dipole moment mu (Debye): 3.6963
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1045.0518
Zero-point vibrational energy (Hartree): 0.148439
Internal energy at 0 K (Hartree): -439.005969
Internal energy at 298.15 K (Hartree): -438.998202
Enthalpy at 298.15 K (Hartree): -438.997257
Free energy at 298.15 K (Hartree): -439.038606
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1700.462166249
Atomization energy at 298.15 K (kcal/mol): -1711.586018292
Atomization enthalpy at 298.15 K (kcal/mol): -1721.661302796
Atomization free energy at 298.15 K (kcal/mol): -1577.8086296