Molecule SMILES: OC1CC2(NC12)C1CO1
Rotational constants A, B, C (GHz): 4.81032, 1.02318, 0.96599
Dipole moment mu (Debye): 2.35
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1234.155
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -439.011668
Internal energy at 298.15 K (Hartree): -439.003716
Enthalpy at 298.15 K (Hartree): -439.002772
Free energy at 298.15 K (Hartree): -439.044371
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1704.03834004
Atomization energy at 298.15 K (kcal/mol): -1715.0461029181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.122014931
Atomization free energy at 298.15 K (kcal/mol): -1581.426218985