Molecule SMILES: CC12CC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.65035, 2.40279, 1.83351
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 846.5933
Zero-point vibrational energy (Hartree): 0.165652
Internal energy at 0 K (Hartree): -327.874141
Internal energy at 298.15 K (Hartree): -327.866476
Enthalpy at 298.15 K (Hartree): -327.865531
Free energy at 298.15 K (Hartree): -327.905397
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1794.5960463571
Atomization energy at 298.15 K (kcal/mol): -1806.673084571
Atomization enthalpy at 298.15 K (kcal/mol): -1817.341992589
Atomization free energy at 298.15 K (kcal/mol): -1667.3441237561