Molecule SMILES: CC1C2C3C4C(N23)C14O
Rotational constants A, B, C (GHz): 2.59895, 2.13701, 1.47288
Dipole moment mu (Debye): 1.1785
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 918.6537
Zero-point vibrational energy (Hartree): 0.148283
Internal energy at 0 K (Hartree): -401.883197
Internal energy at 298.15 K (Hartree): -401.875935
Enthalpy at 298.15 K (Hartree): -401.874991
Free energy at 298.15 K (Hartree): -401.914347
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1760.0974840641
Atomization energy at 298.15 K (kcal/mol): -1771.5388556611
Atomization enthalpy at 298.15 K (kcal/mol): -1781.614767674
Atomization free energy at 298.15 K (kcal/mol): -1636.7668652041