Molecule SMILES: CC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.36696, 2.32918, 1.88274
Dipole moment mu (Debye): 1.4676
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 800.8261
Zero-point vibrational energy (Hartree): 0.167991
Internal energy at 0 K (Hartree): -327.87878
Internal energy at 298.15 K (Hartree): -327.872282
Enthalpy at 298.15 K (Hartree): -327.871338
Free energy at 298.15 K (Hartree): -327.908813
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1797.5070606081
Atomization energy at 298.15 K (kcal/mol): -1810.3164018251
Atomization enthalpy at 298.15 K (kcal/mol): -1820.985937352
Atomization free energy at 298.15 K (kcal/mol): -1669.4876945001