Molecule SMILES: CCCC1(O)CC2OC12
Rotational constants A, B, C (GHz): 3.04245, 1.01965, 0.91958
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1382.7267
Zero-point vibrational energy (Hartree): 0.180399
Internal energy at 0 K (Hartree): -424.188348
Internal energy at 298.15 K (Hartree): -424.178876
Enthalpy at 298.15 K (Hartree): -424.177932
Free energy at 298.15 K (Hartree): -424.222695
Heat capacity at 298.15 K (cal/mol K): 35.752
Atomization energy at 0 K (kcal/mol): -1963.1681815901
Atomization energy at 298.15 K (kcal/mol): -1975.888416529
Atomization enthalpy at 298.15 K (kcal/mol): -1987.743316557
Atomization free energy at 298.15 K (kcal/mol): -1821.839349592