Molecule SMILES: CC1(O)CC1CCO
Rotational constants A, B, C (GHz): 4.63104, 0.92726, 0.87253
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1365.7066
Zero-point vibrational energy (Hartree): 0.174552
Internal energy at 0 K (Hartree): -386.121007
Internal energy at 298.15 K (Hartree): -386.111337
Enthalpy at 298.15 K (Hartree): -386.110393
Free energy at 298.15 K (Hartree): -386.155416
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1824.7591489691
Atomization energy at 298.15 K (kcal/mol): -1836.465956873
Atomization enthalpy at 298.15 K (kcal/mol): -1847.728488405
Atomization free energy at 298.15 K (kcal/mol): -1692.596340934