Molecule SMILES: C1CC2(CCCO2)OC1
Rotational constants A, B, C (GHz): 3.49813, 1.2915, 1.22382
Dipole moment mu (Debye): 0.7419
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1133.8545
Zero-point vibrational energy (Hartree): 0.185336
Internal energy at 0 K (Hartree): -424.256303
Internal energy at 298.15 K (Hartree): -424.248196
Enthalpy at 298.15 K (Hartree): -424.247252
Free energy at 298.15 K (Hartree): -424.290035
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -2005.8105556851
Atomization energy at 298.15 K (kcal/mol): -2019.387340409
Atomization enthalpy at 298.15 K (kcal/mol): -2031.242240437
Atomization free energy at 298.15 K (kcal/mol): -1864.0958056521