Molecule SMILES: OC1CC2(O)CCCC12
Rotational constants A, B, C (GHz): 2.20793, 1.69515, 1.25413
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1087.0492
Zero-point vibrational energy (Hartree): 0.183265
Internal energy at 0 K (Hartree): -424.228234
Internal energy at 298.15 K (Hartree): -424.219689
Enthalpy at 298.15 K (Hartree): -424.218745
Free energy at 298.15 K (Hartree): -424.261068
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1988.197005564
Atomization energy at 298.15 K (kcal/mol): -2001.498941346
Atomization enthalpy at 298.15 K (kcal/mol): -2013.353841374
Atomization free energy at 298.15 K (kcal/mol): -1845.9187524491