Molecule SMILES: CC12CC1C(=O)C2C=O
Rotational constants A, B, C (GHz): 1.92306, 1.78814, 1.19181
Dipole moment mu (Debye): 2.863
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1086.0279
Zero-point vibrational energy (Hartree): 0.133839
Internal energy at 0 K (Hartree): -421.830693
Internal energy at 298.15 K (Hartree): -421.82213
Enthalpy at 298.15 K (Hartree): -421.821186
Free energy at 298.15 K (Hartree): -421.86411
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1739.4216900231
Atomization energy at 298.15 K (kcal/mol): -1749.1581196671
Atomization enthalpy at 298.15 K (kcal/mol): -1758.6410356751
Atomization free energy at 298.15 K (kcal/mol): -1624.251198199