Molecule SMILES: C1OC11CCC2NC12
Rotational constants A, B, C (GHz): 3.95855, 1.94563, 1.61774
Dipole moment mu (Debye): 1.3353
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 832.5763
Zero-point vibrational energy (Hartree): 0.144184
Internal energy at 0 K (Hartree): -363.827551
Internal energy at 298.15 K (Hartree): -363.820998
Enthalpy at 298.15 K (Hartree): -363.820053
Free energy at 298.15 K (Hartree): -363.858064
Heat capacity at 298.15 K (cal/mol K): 26.258
Atomization energy at 0 K (kcal/mol): -1629.0271691981
Atomization energy at 298.15 K (kcal/mol): -1640.024264423
Atomization enthalpy at 298.15 K (kcal/mol): -1649.507180431
Atomization free energy at 298.15 K (kcal/mol): -1514.42394551