Molecule SMILES: CN1C2CC11CC(O)C21
Rotational constants A, B, C (GHz): 2.70455, 1.6461, 1.41364
Dipole moment mu (Debye): 2.7921
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1018.8859
Zero-point vibrational energy (Hartree): 0.17104
Internal energy at 0 K (Hartree): -403.006103
Internal energy at 298.15 K (Hartree): -402.998386
Enthalpy at 298.15 K (Hartree): -402.997441
Free energy at 298.15 K (Hartree): -403.037739
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1836.879485304
Atomization energy at 298.15 K (kcal/mol): -1849.812445794
Atomization enthalpy at 298.15 K (kcal/mol): -1861.073722308
Atomization free energy at 298.15 K (kcal/mol): -1700.482874046