Molecule SMILES: CC1C(O)C1CCO
Rotational constants A, B, C (GHz): 3.32612, 1.43902, 1.22996
Dipole moment mu (Debye): 3.274
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1071.2389
Zero-point vibrational energy (Hartree): 0.176284
Internal energy at 0 K (Hartree): -386.122679
Internal energy at 298.15 K (Hartree): -386.113521
Enthalpy at 298.15 K (Hartree): -386.112577
Free energy at 298.15 K (Hartree): -386.156288
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1825.8083440171
Atomization energy at 298.15 K (kcal/mol): -1837.836436529
Atomization enthalpy at 298.15 K (kcal/mol): -1849.098968061
Atomization free energy at 298.15 K (kcal/mol): -1693.143528782