Molecule SMILES: CC1C2C3C(O)C2N13
Rotational constants A, B, C (GHz): 5.77517, 1.53261, 1.47174
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 899.125
Zero-point vibrational energy (Hartree): 0.142623
Internal energy at 0 K (Hartree): -363.761892
Internal energy at 298.15 K (Hartree): -363.755078
Enthalpy at 298.15 K (Hartree): -363.754134
Free energy at 298.15 K (Hartree): -363.792525
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1587.825555767
Atomization energy at 298.15 K (kcal/mol): -1598.6588711431
Atomization enthalpy at 298.15 K (kcal/mol): -1608.14241466
Atomization free energy at 298.15 K (kcal/mol): -1473.2976331591