Molecule SMILES: CC12C3N1CC3(C)C2O
Rotational constants A, B, C (GHz): 2.53248, 1.65179, 1.34211
Dipole moment mu (Debye): 2.9262
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1060.5864
Zero-point vibrational energy (Hartree): 0.169849
Internal energy at 0 K (Hartree): -403.093104
Internal energy at 298.15 K (Hartree): -403.084324
Enthalpy at 298.15 K (Hartree): -403.08338
Free energy at 298.15 K (Hartree): -403.125736
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1891.473395813
Atomization energy at 298.15 K (kcal/mol): -1903.739314236
Atomization enthalpy at 298.15 K (kcal/mol): -1915.001218259
Atomization free energy at 298.15 K (kcal/mol): -1755.7017835191