Molecule SMILES: C1CC1C(=O)CCO
Rotational constants A, B, C (GHz): 6.34375, 0.90428, 0.85227
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1358.0427
Zero-point vibrational energy (Hartree): 0.152337
Internal energy at 0 K (Hartree): -384.944341
Internal energy at 298.15 K (Hartree): -384.935407
Enthalpy at 298.15 K (Hartree): -384.934463
Free energy at 298.15 K (Hartree): -384.978763
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1714.2422638891
Atomization energy at 298.15 K (kcal/mol): -1724.6338129291
Atomization enthalpy at 298.15 K (kcal/mol): -1734.710352451
Atomization free energy at 298.15 K (kcal/mol): -1595.458575243