Molecule SMILES: CC12C3N1CC3(O)C2O
Rotational constants A, B, C (GHz): 2.57218, 1.68456, 1.35916
Dipole moment mu (Debye): 2.0758
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1007.375
Zero-point vibrational energy (Hartree): 0.146526
Internal energy at 0 K (Hartree): -439.019642
Internal energy at 298.15 K (Hartree): -439.011297
Enthalpy at 298.15 K (Hartree): -439.010353
Free energy at 298.15 K (Hartree): -439.051829
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1709.042096806
Atomization energy at 298.15 K (kcal/mol): -1719.8032486471
Atomization enthalpy at 298.15 K (kcal/mol): -1729.87916066
Atomization free energy at 298.15 K (kcal/mol): -1586.106181107