Molecule SMILES: CC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.64169, 2.20175, 1.88426
Dipole moment mu (Debye): 2.9174
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 778.1537
Zero-point vibrational energy (Hartree): 0.143104
Internal energy at 0 K (Hartree): -363.779379
Internal energy at 298.15 K (Hartree): -363.772783
Enthalpy at 298.15 K (Hartree): -363.771839
Free energy at 298.15 K (Hartree): -363.809759
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1598.7988056501
Atomization energy at 298.15 K (kcal/mol): -1609.768917988
Atomization enthalpy at 298.15 K (kcal/mol): -1619.252461505
Atomization free energy at 298.15 K (kcal/mol): -1484.112123265