Molecule SMILES: CC12CC(C=C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.84513, 1.74641, 1.42737
Dipole moment mu (Debye): 3.162
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 972.1681
Zero-point vibrational energy (Hartree): 0.149361
Internal energy at 0 K (Hartree): -401.970872
Internal energy at 298.15 K (Hartree): -401.963628
Enthalpy at 298.15 K (Hartree): -401.962684
Free energy at 298.15 K (Hartree): -402.00207
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1815.1143356391
Atomization energy at 298.15 K (kcal/mol): -1826.5670023981
Atomization enthalpy at 298.15 K (kcal/mol): -1836.642914411
Atomization free energy at 298.15 K (kcal/mol): -1691.8138372111