Molecule SMILES: CC12CC3(C)C1C2C3=O
Rotational constants A, B, C (GHz): 2.91285, 1.5245, 1.2069
Dipole moment mu (Debye): 3.5367
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1091.6592
Zero-point vibrational energy (Hartree): 0.158076
Internal energy at 0 K (Hartree): -385.876917
Internal energy at 298.15 K (Hartree): -385.868492
Enthalpy at 298.15 K (Hartree): -385.867548
Free energy at 298.15 K (Hartree): -385.909417
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1904.7608988881
Atomization energy at 298.15 K (kcal/mol): -1916.3616577711
Atomization enthalpy at 298.15 K (kcal/mol): -1927.030565789
Atomization free energy at 298.15 K (kcal/mol): -1775.9000432111