Molecule SMILES: C1C2OC3C4NC4C2C13
Rotational constants A, B, C (GHz): 3.66944, 1.82238, 1.68373
Dipole moment mu (Debye): 1.0725
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 858.8517
Zero-point vibrational energy (Hartree): 0.152291
Internal energy at 0 K (Hartree): -401.899999
Internal energy at 298.15 K (Hartree): -401.894276
Enthalpy at 298.15 K (Hartree): -401.893332
Free energy at 298.15 K (Hartree): -401.929689
Heat capacity at 298.15 K (cal/mol K): 25.549
Atomization energy at 0 K (kcal/mol): -1770.640890282
Atomization energy at 298.15 K (kcal/mol): -1783.04799823
Atomization enthalpy at 298.15 K (kcal/mol): -1793.123910243
Atomization free energy at 298.15 K (kcal/mol): -1646.394108282