Molecule SMILES: CC12C3CC4C(N13)C24O
Rotational constants A, B, C (GHz): 2.33619, 2.20689, 1.51434
Dipole moment mu (Debye): 2.7304
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 929.7461
Zero-point vibrational energy (Hartree): 0.148093
Internal energy at 0 K (Hartree): -401.89268
Internal energy at 298.15 K (Hartree): -401.885231
Enthalpy at 298.15 K (Hartree): -401.884286
Free energy at 298.15 K (Hartree): -401.924004
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1766.0481519111
Atomization energy at 298.15 K (kcal/mol): -1777.372179325
Atomization enthalpy at 298.15 K (kcal/mol): -1787.447463829
Atomization free energy at 298.15 K (kcal/mol): -1642.8267196171