Molecule SMILES: CC12CC(N=CO1)C2=O
Rotational constants A, B, C (GHz): 2.39278, 1.98989, 1.53697
Dipole moment mu (Debye): 2.9012
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 914.5775
Zero-point vibrational energy (Hartree): 0.1246
Internal energy at 0 K (Hartree): -437.892288
Internal energy at 298.15 K (Hartree): -437.884824
Enthalpy at 298.15 K (Hartree): -437.88388
Free energy at 298.15 K (Hartree): -437.923942
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1629.4689355341
Atomization energy at 298.15 K (kcal/mol): -1639.005817316
Atomization enthalpy at 298.15 K (kcal/mol): -1647.895737319
Atomization free energy at 298.15 K (kcal/mol): -1519.56951931