Molecule SMILES: CC1C(O)C1(C)C
Rotational constants A, B, C (GHz): 3.16552, 2.2371, 1.99418
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 802.745
Zero-point vibrational energy (Hartree): 0.16932
Internal energy at 0 K (Hartree): -310.911364
Internal energy at 298.15 K (Hartree): -310.902599
Enthalpy at 298.15 K (Hartree): -310.901655
Free energy at 298.15 K (Hartree): -310.943551
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1733.730183393
Atomization energy at 298.15 K (kcal/mol): -1745.116334198
Atomization enthalpy at 298.15 K (kcal/mol): -1755.786497234
Atomization free energy at 298.15 K (kcal/mol): -1609.556192437