Molecule SMILES: CC1C(C)C11CC(=N)O1
Rotational constants A, B, C (GHz): 3.1076, 1.08551, 0.99525
Dipole moment mu (Debye): 2.9893
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1301.4754
Zero-point vibrational energy (Hartree): 0.16947
Internal energy at 0 K (Hartree): -403.141147
Internal energy at 298.15 K (Hartree): -403.131817
Enthalpy at 298.15 K (Hartree): -403.130873
Free energy at 298.15 K (Hartree): -403.175204
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1921.6208107001
Atomization energy at 298.15 K (kcal/mol): -1933.5415991731
Atomization enthalpy at 298.15 K (kcal/mol): -1944.803503196
Atomization free energy at 298.15 K (kcal/mol): -1786.7433987311