Molecule SMILES: C1CC1OC1CCCO1
Rotational constants A, B, C (GHz): 4.41484, 0.91208, 0.86308
Dipole moment mu (Debye): 0.7471
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1435.7441
Zero-point vibrational energy (Hartree): 0.183511
Internal energy at 0 K (Hartree): -424.217319
Internal energy at 298.15 K (Hartree): -424.208671
Enthalpy at 298.15 K (Hartree): -424.207726
Free energy at 298.15 K (Hartree): -424.251754
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1981.347744829
Atomization energy at 298.15 K (kcal/mol): -1994.585047184
Atomization enthalpy at 298.15 K (kcal/mol): -2006.439319703
Atomization free energy at 298.15 K (kcal/mol): -1840.074133623