Molecule SMILES: OC1CC2COCC2C1
Rotational constants A, B, C (GHz): 3.6911, 1.12888, 0.95869
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1253.4148
Zero-point vibrational energy (Hartree): 0.185568
Internal energy at 0 K (Hartree): -424.241635
Internal energy at 298.15 K (Hartree): -424.233604
Enthalpy at 298.15 K (Hartree): -424.23266
Free energy at 298.15 K (Hartree): -424.274574
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1996.606253673
Atomization energy at 298.15 K (kcal/mol): -2010.230729081
Atomization enthalpy at 298.15 K (kcal/mol): -2022.085629109
Atomization free energy at 298.15 K (kcal/mol): -1854.393889003