Molecule SMILES: CC1C2C3OC(=O)C3N12
Rotational constants A, B, C (GHz): 2.6993, 1.83493, 1.49146
Dipole moment mu (Debye): 3.1611
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 915.9929
Zero-point vibrational energy (Hartree): 0.124528
Internal energy at 0 K (Hartree): -437.834868
Internal energy at 298.15 K (Hartree): -437.827491
Enthalpy at 298.15 K (Hartree): -437.826547
Free energy at 298.15 K (Hartree): -437.866852
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1593.437368754
Atomization energy at 298.15 K (kcal/mol): -1603.028843819
Atomization enthalpy at 298.15 K (kcal/mol): -1611.9187638221
Atomization free energy at 298.15 K (kcal/mol): -1483.7450305