Molecule SMILES: CC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 4.13273, 1.92105, 1.6472
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 858.7996
Zero-point vibrational energy (Hartree): 0.167301
Internal energy at 0 K (Hartree): -327.892925
Internal energy at 298.15 K (Hartree): -327.88598
Enthalpy at 298.15 K (Hartree): -327.885035
Free energy at 298.15 K (Hartree): -327.923501
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1806.383175413
Atomization energy at 298.15 K (kcal/mol): -1818.9120201071
Atomization enthalpy at 298.15 K (kcal/mol): -1829.580928125
Atomization free energy at 298.15 K (kcal/mol): -1678.704546692