Molecule SMILES: CC12CC(CC3NC13)O2
Rotational constants A, B, C (GHz): 2.59412, 1.93142, 1.44637
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 976.9773
Zero-point vibrational energy (Hartree): 0.173316
Internal energy at 0 K (Hartree): -403.120929
Internal energy at 298.15 K (Hartree): -403.113619
Enthalpy at 298.15 K (Hartree): -403.112674
Free energy at 298.15 K (Hartree): -403.152042
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1908.9338337381
Atomization energy at 298.15 K (kcal/mol): -1922.1221903911
Atomization enthalpy at 298.15 K (kcal/mol): -1933.383466905
Atomization free energy at 298.15 K (kcal/mol): -1772.2090352731