Molecule SMILES: CC12C3C=CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.7143, 1.98723, 1.40779
Dipole moment mu (Debye): 2.6351
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 928.0417
Zero-point vibrational energy (Hartree): 0.124684
Internal energy at 0 K (Hartree): -400.731074
Internal energy at 298.15 K (Hartree): -400.723806
Enthalpy at 298.15 K (Hartree): -400.722862
Free energy at 298.15 K (Hartree): -400.762646
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1664.981552371
Atomization energy at 298.15 K (kcal/mol): -1674.6420534261
Atomization enthalpy at 298.15 K (kcal/mol): -1683.531973429
Atomization free energy at 298.15 K (kcal/mol): -1555.2867040811