Molecule SMILES: OCCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.194, 0.95967, 0.91636
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1386.435
Zero-point vibrational energy (Hartree): 0.183267
Internal energy at 0 K (Hartree): -424.204182
Internal energy at 298.15 K (Hartree): -424.195101
Enthalpy at 298.15 K (Hartree): -424.194157
Free energy at 298.15 K (Hartree): -424.239217
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1973.1041590961
Atomization energy at 298.15 K (kcal/mol): -1986.0697500541
Atomization enthalpy at 298.15 K (kcal/mol): -1997.924650082
Atomization free energy at 298.15 K (kcal/mol): -1832.20705329