Molecule SMILES: CC1CC(=O)CCCO1
Rotational constants A, B, C (GHz): 2.18794, 1.51829, 0.98227
Dipole moment mu (Debye): 2.2973
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1243.6265
Zero-point vibrational energy (Hartree): 0.182962
Internal energy at 0 K (Hartree): -424.256283
Internal energy at 298.15 K (Hartree): -424.247328
Enthalpy at 298.15 K (Hartree): -424.246383
Free energy at 298.15 K (Hartree): -424.290047
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -2005.7980055051
Atomization energy at 298.15 K (kcal/mol): -2018.842662597
Atomization enthalpy at 298.15 K (kcal/mol): -2030.696935116
Atomization free energy at 298.15 K (kcal/mol): -1864.10333576