Molecule SMILES: CC12C3C1C1(C=O)C2N31
Rotational constants A, B, C (GHz): 4.57818, 1.19225, 1.17137
Dipole moment mu (Debye): 4.5568
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1087.7919
Zero-point vibrational energy (Hartree): 0.122291
Internal energy at 0 K (Hartree): -400.6343
Internal energy at 298.15 K (Hartree): -400.626546
Enthalpy at 298.15 K (Hartree): -400.625602
Free energy at 298.15 K (Hartree): -400.666681
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1604.2549964051
Atomization energy at 298.15 K (kcal/mol): -1613.6105280861
Atomization enthalpy at 298.15 K (kcal/mol): -1622.500448089
Atomization free energy at 298.15 K (kcal/mol): -1495.0678028961