Molecule SMILES: CC1C2N3CC2(C)C13
Rotational constants A, B, C (GHz): 3.97082, 1.88187, 1.53358
Dipole moment mu (Debye): 1.8598
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 905.5753
Zero-point vibrational energy (Hartree): 0.165339
Internal energy at 0 K (Hartree): -327.83768
Internal energy at 298.15 K (Hartree): -327.830292
Enthalpy at 298.15 K (Hartree): -327.829347
Free energy at 298.15 K (Hartree): -327.868746
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1771.716440708
Atomization energy at 298.15 K (kcal/mol): -1783.967298915
Atomization enthalpy at 298.15 K (kcal/mol): -1794.636206933
Atomization free energy at 298.15 K (kcal/mol): -1644.345291397