Molecule SMILES: C1C2CCCOCC1O2
Rotational constants A, B, C (GHz): 2.12052, 2.0249, 1.29654
Dipole moment mu (Debye): 2.3593
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1049.193
Zero-point vibrational energy (Hartree): 0.185299
Internal energy at 0 K (Hartree): -424.20485
Internal energy at 298.15 K (Hartree): -424.19713
Enthalpy at 298.15 K (Hartree): -424.196186
Free energy at 298.15 K (Hartree): -424.236775
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1973.5233351081
Atomization energy at 298.15 K (kcal/mol): -1987.3429658151
Atomization enthalpy at 298.15 K (kcal/mol): -1999.1978658431
Atomization free energy at 298.15 K (kcal/mol): -1830.6746763121