Molecule SMILES: CC12CC(O1)C2C(N)=O
Rotational constants A, B, C (GHz): 2.81742, 1.31749, 1.24374
Dipole moment mu (Debye): 2.8882
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1098.2388
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -439.060873
Internal energy at 298.15 K (Hartree): -439.052396
Enthalpy at 298.15 K (Hartree): -439.051452
Free energy at 298.15 K (Hartree): -439.094231
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1734.9149203851
Atomization energy at 298.15 K (kcal/mol): -1745.593241038
Atomization enthalpy at 298.15 K (kcal/mol): -1755.669153051
Atomization free energy at 298.15 K (kcal/mol): -1612.713817725