Molecule SMILES: CC12C3N1C1C2CC31C
Rotational constants A, B, C (GHz): 3.45008, 1.55926, 1.4171
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1018.9943
Zero-point vibrational energy (Hartree): 0.171276
Internal energy at 0 K (Hartree): -365.944042
Internal energy at 298.15 K (Hartree): -365.936348
Enthalpy at 298.15 K (Hartree): -365.935404
Free energy at 298.15 K (Hartree): -365.975565
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1934.611502018
Atomization energy at 298.15 K (kcal/mol): -1947.5595227241
Atomization enthalpy at 298.15 K (kcal/mol): -1958.821426747
Atomization free energy at 298.15 K (kcal/mol): -1798.400005915