Molecule SMILES: OC1CCOC2CC1C2
Rotational constants A, B, C (GHz): 2.49774, 1.64626, 1.24214
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1073.3651
Zero-point vibrational energy (Hartree): 0.184932
Internal energy at 0 K (Hartree): -424.211783
Internal energy at 298.15 K (Hartree): -424.20398
Enthalpy at 298.15 K (Hartree): -424.203035
Free energy at 298.15 K (Hartree): -424.243548
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1977.8738550051
Atomization energy at 298.15 K (kcal/mol): -1991.641402465
Atomization enthalpy at 298.15 K (kcal/mol): -2003.495674984
Atomization free energy at 298.15 K (kcal/mol): -1834.924794769