Molecule SMILES: CC12CC1C1NC1CO2
Rotational constants A, B, C (GHz): 3.11292, 1.56102, 1.27043
Dipole moment mu (Debye): 1.693
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1052.7976
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -403.110304
Internal energy at 298.15 K (Hartree): -403.102641
Enthalpy at 298.15 K (Hartree): -403.101696
Free energy at 298.15 K (Hartree): -403.141869
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1902.266550613
Atomization energy at 298.15 K (kcal/mol): -1915.2333965891
Atomization enthalpy at 298.15 K (kcal/mol): -1926.494673103
Atomization free energy at 298.15 K (kcal/mol): -1765.8253862161