Molecule SMILES: CC12CC3OC1C2C3=O
Rotational constants A, B, C (GHz): 2.94925, 1.64145, 1.46887
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 954.7515
Zero-point vibrational energy (Hartree): 0.137205
Internal energy at 0 K (Hartree): -421.840134
Internal energy at 298.15 K (Hartree): -421.833091
Enthalpy at 298.15 K (Hartree): -421.832147
Free energy at 298.15 K (Hartree): -421.871352
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1745.346002492
Atomization energy at 298.15 K (kcal/mol): -1756.0362458161
Atomization enthalpy at 298.15 K (kcal/mol): -1765.5191618241
Atomization free energy at 298.15 K (kcal/mol): -1628.795618377