Molecule SMILES: CC1(CCCO1)C1CO1
Rotational constants A, B, C (GHz): 2.54175, 1.39696, 1.23149
Dipole moment mu (Debye): 1.8708
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1142.2678
Zero-point vibrational energy (Hartree): 0.182528
Internal energy at 0 K (Hartree): -424.215143
Internal energy at 298.15 K (Hartree): -424.206348
Enthalpy at 298.15 K (Hartree): -424.205404
Free energy at 298.15 K (Hartree): -424.248861
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1979.9822852451
Atomization energy at 298.15 K (kcal/mol): -1993.1273437771
Atomization enthalpy at 298.15 K (kcal/mol): -2004.982243805
Atomization free energy at 298.15 K (kcal/mol): -1838.258750086