Molecule SMILES: C1OC2C3C4CCN3C124
Rotational constants A, B, C (GHz): 3.92923, 1.56838, 1.49491
Dipole moment mu (Debye): 1.7402
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 935.1518
Zero-point vibrational energy (Hartree): 0.149263
Internal energy at 0 K (Hartree): -401.792694
Internal energy at 298.15 K (Hartree): -401.786291
Enthalpy at 298.15 K (Hartree): -401.785347
Free energy at 298.15 K (Hartree): -401.823089
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1703.306037037
Atomization energy at 298.15 K (kcal/mol): -1715.2864388651
Atomization enthalpy at 298.15 K (kcal/mol): -1725.362350878
Atomization free energy at 298.15 K (kcal/mol): -1579.5016488821