Molecule SMILES: CC12CC3NC3(C)C1O2
Rotational constants A, B, C (GHz): 3.10058, 1.47547, 1.23058
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1094.2962
Zero-point vibrational energy (Hartree): 0.170997
Internal energy at 0 K (Hartree): -403.131416
Internal energy at 298.15 K (Hartree): -403.123076
Enthalpy at 298.15 K (Hartree): -403.122131
Free energy at 298.15 K (Hartree): -403.163715
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1915.514520621
Atomization energy at 298.15 K (kcal/mol): -1928.0565430041
Atomization enthalpy at 298.15 K (kcal/mol): -1939.317819518
Atomization free energy at 298.15 K (kcal/mol): -1779.5339478301