Molecule SMILES: CC12NC1C1(O)COC21
Rotational constants A, B, C (GHz): 2.73245, 1.56994, 1.37087
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1018.501
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -439.001899
Internal energy at 298.15 K (Hartree): -438.993925
Enthalpy at 298.15 K (Hartree): -438.992981
Free energy at 298.15 K (Hartree): -439.033812
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1697.908204619
Atomization energy at 298.15 K (kcal/mol): -1708.902162299
Atomization enthalpy at 298.15 K (kcal/mol): -1718.978074312
Atomization free energy at 298.15 K (kcal/mol): -1574.800351454