Molecule SMILES: C(C1CO1)C1CCCO1
Rotational constants A, B, C (GHz): 4.61472, 0.81755, 0.7613
Dipole moment mu (Debye): 1.8965
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1552.3906
Zero-point vibrational energy (Hartree): 0.183275
Internal energy at 0 K (Hartree): -424.211848
Internal energy at 298.15 K (Hartree): -424.202896
Enthalpy at 298.15 K (Hartree): -424.201952
Free energy at 298.15 K (Hartree): -424.247408
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1977.91464309
Atomization energy at 298.15 K (kcal/mol): -1990.961182709
Atomization enthalpy at 298.15 K (kcal/mol): -2002.816082737
Atomization free energy at 298.15 K (kcal/mol): -1837.346979509