Molecule SMILES: CC12CC1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.67632, 1.62163, 1.17455
Dipole moment mu (Debye): 2.2619
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1039.3809
Zero-point vibrational energy (Hartree): 0.125293
Internal energy at 0 K (Hartree): -437.963356
Internal energy at 298.15 K (Hartree): -437.955574
Enthalpy at 298.15 K (Hartree): -437.95463
Free energy at 298.15 K (Hartree): -437.995559
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1674.064745146
Atomization energy at 298.15 K (kcal/mol): -1683.4020790661
Atomization enthalpy at 298.15 K (kcal/mol): -1692.2919990691
Atomization free energy at 298.15 K (kcal/mol): -1564.5098313631