Molecule SMILES: CC12CC3(C)NC3C1N2
Rotational constants A, B, C (GHz): 3.1726, 1.43193, 1.17494
Dipole moment mu (Debye): 3.1188
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1132.302
Zero-point vibrational energy (Hartree): 0.183965
Internal energy at 0 K (Hartree): -383.243978
Internal energy at 298.15 K (Hartree): -383.23569
Enthalpy at 298.15 K (Hartree): -383.234746
Free energy at 298.15 K (Hartree): -383.276127
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1973.8772501841
Atomization energy at 298.15 K (kcal/mol): -1987.340455779
Atomization enthalpy at 298.15 K (kcal/mol): -1999.195355807
Atomization free energy at 298.15 K (kcal/mol): -1831.06498691