Molecule SMILES: CC1C2N3CC3C12C
Rotational constants A, B, C (GHz): 2.61212, 2.42745, 1.65218
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 879.7138
Zero-point vibrational energy (Hartree): 0.165228
Internal energy at 0 K (Hartree): -327.834618
Internal energy at 298.15 K (Hartree): -327.826913
Enthalpy at 298.15 K (Hartree): -327.825969
Free energy at 298.15 K (Hartree): -327.866013
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1769.79500815
Atomization energy at 298.15 K (kcal/mol): -1781.846946004
Atomization enthalpy at 298.15 K (kcal/mol): -1792.516481531
Atomization free energy at 298.15 K (kcal/mol): -1642.6303093