Molecule SMILES: CC12CCC3C4C3N1C24
Rotational constants A, B, C (GHz): 2.92157, 1.94095, 1.42782
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 968.8309
Zero-point vibrational energy (Hartree): 0.173273
Internal energy at 0 K (Hartree): -365.953209
Internal energy at 298.15 K (Hartree): -365.946016
Enthalpy at 298.15 K (Hartree): -365.945072
Free energy at 298.15 K (Hartree): -365.984342
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1940.3638770211
Atomization energy at 298.15 K (kcal/mol): -1953.6262797361
Atomization enthalpy at 298.15 K (kcal/mol): -1964.888183759
Atomization free energy at 298.15 K (kcal/mol): -1803.9076524081