Molecule SMILES: CC12C3CC(C)(C1O)N23
Rotational constants A, B, C (GHz): 2.4336, 1.67041, 1.37739
Dipole moment mu (Debye): 1.6295
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1055.7891
Zero-point vibrational energy (Hartree): 0.169902
Internal energy at 0 K (Hartree): -403.107034
Internal energy at 298.15 K (Hartree): -403.098182
Enthalpy at 298.15 K (Hartree): -403.097238
Free energy at 298.15 K (Hartree): -403.139776
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1900.2145961831
Atomization energy at 298.15 K (kcal/mol): -1912.4353339581
Atomization enthalpy at 298.15 K (kcal/mol): -1923.697237981
Atomization free energy at 298.15 K (kcal/mol): -1764.5120098791