Molecule SMILES: CC12C3C4C(C4N13)C2O
Rotational constants A, B, C (GHz): 2.58138, 2.14404, 1.48191
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 918.1121
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -401.889914
Internal energy at 298.15 K (Hartree): -401.882602
Enthalpy at 298.15 K (Hartree): -401.881658
Free energy at 298.15 K (Hartree): -401.921167
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1764.312462017
Atomization energy at 298.15 K (kcal/mol): -1775.7224581641
Atomization enthalpy at 298.15 K (kcal/mol): -1785.798370177
Atomization free energy at 298.15 K (kcal/mol): -1641.0464765841