Molecule SMILES: CC12C3CC(C)(N13)C2=O
Rotational constants A, B, C (GHz): 2.59076, 1.78948, 1.31846
Dipole moment mu (Debye): 2.6645
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1021.7125
Zero-point vibrational energy (Hartree): 0.146531
Internal energy at 0 K (Hartree): -401.92774
Internal energy at 298.15 K (Hartree): -401.919284
Enthalpy at 298.15 K (Hartree): -401.91834
Free energy at 298.15 K (Hartree): -401.960454
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1788.048617451
Atomization energy at 298.15 K (kcal/mol): -1798.7407433021
Atomization enthalpy at 298.15 K (kcal/mol): -1808.816655315
Atomization free energy at 298.15 K (kcal/mol): -1665.6994226671