Molecule SMILES: CC1CC11N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.79487, 1.38933, 1.27015
Dipole moment mu (Debye): 1.6193
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1112.0086
Zero-point vibrational energy (Hartree): 0.170269
Internal energy at 0 K (Hartree): -403.055381
Internal energy at 298.15 K (Hartree): -403.046843
Enthalpy at 298.15 K (Hartree): -403.045899
Free energy at 298.15 K (Hartree): -403.088029
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1867.801873806
Atomization energy at 298.15 K (kcal/mol): -1880.2196494071
Atomization enthalpy at 298.15 K (kcal/mol): -1891.48155343
Atomization free energy at 298.15 K (kcal/mol): -1732.040301656