Molecule SMILES: CC1C2C3C2C2(O)C3C12
Rotational constants A, B, C (GHz): 3.28092, 1.571, 1.3607
Dipole moment mu (Debye): 1.3493
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1005.2781
Zero-point vibrational energy (Hartree): 0.159835
Internal energy at 0 K (Hartree): -385.84317
Internal energy at 298.15 K (Hartree): -385.835751
Enthalpy at 298.15 K (Hartree): -385.834807
Free energy at 298.15 K (Hartree): -385.874468
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1883.5843526651
Atomization energy at 298.15 K (kcal/mol): -1895.8163856021
Atomization enthalpy at 298.15 K (kcal/mol): -1906.48529362
Atomization free energy at 298.15 K (kcal/mol): -1753.9692311701