Molecule SMILES: C1C2N1CC1C3CC21O3
Rotational constants A, B, C (GHz): 3.62701, 1.70473, 1.52761
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 910.656
Zero-point vibrational energy (Hartree): 0.149964
Internal energy at 0 K (Hartree): -401.836108
Internal energy at 298.15 K (Hartree): -401.829819
Enthalpy at 298.15 K (Hartree): -401.828875
Free energy at 298.15 K (Hartree): -401.866328
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1730.5487127631
Atomization energy at 298.15 K (kcal/mol): -1742.600650617
Atomization enthalpy at 298.15 K (kcal/mol): -1752.67656263
Atomization free energy at 298.15 K (kcal/mol): -1606.634510533