Molecule SMILES: CC12C3CN3C3C1CC23
Rotational constants A, B, C (GHz): 2.85131, 1.99196, 1.48287
Dipole moment mu (Debye): 1.5115
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 948.8946
Zero-point vibrational energy (Hartree): 0.173291
Internal energy at 0 K (Hartree): -365.940868
Internal energy at 298.15 K (Hartree): -365.934007
Enthalpy at 298.15 K (Hartree): -365.933063
Free energy at 298.15 K (Hartree): -365.971525
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1932.619788452
Atomization energy at 298.15 K (kcal/mol): -1946.0905241551
Atomization enthalpy at 298.15 K (kcal/mol): -1957.352428178
Atomization free energy at 298.15 K (kcal/mol): -1795.864869555