Molecule SMILES: CC1C(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.52812, 1.95701, 1.46048
Dipole moment mu (Debye): 1.0806
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 955.085
Zero-point vibrational energy (Hartree): 0.175648
Internal energy at 0 K (Hartree): -386.126909
Internal energy at 298.15 K (Hartree): -386.117623
Enthalpy at 298.15 K (Hartree): -386.116679
Free energy at 298.15 K (Hartree): -386.160143
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1828.4627070871
Atomization energy at 298.15 K (kcal/mol): -1840.410478447
Atomization enthalpy at 298.15 K (kcal/mol): -1851.673009979
Atomization free energy at 298.15 K (kcal/mol): -1695.562575977