Molecule SMILES: C1OCC1C1CCCO1
Rotational constants A, B, C (GHz): 4.07565, 0.9989, 0.86693
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1369.2048
Zero-point vibrational energy (Hartree): 0.184113
Internal energy at 0 K (Hartree): -424.208696
Internal energy at 298.15 K (Hartree): -424.200044
Enthalpy at 298.15 K (Hartree): -424.1991
Free energy at 298.15 K (Hartree): -424.244481
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1975.936734722
Atomization energy at 298.15 K (kcal/mol): -1989.171527041
Atomization enthalpy at 298.15 K (kcal/mol): -2001.026427069
Atomization free energy at 298.15 K (kcal/mol): -1835.510260666