Molecule SMILES: OCC1CN2CC2C1O
Rotational constants A, B, C (GHz): 2.42241, 1.44881, 1.09889
Dipole moment mu (Debye): 2.0982
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1152.7496
Zero-point vibrational energy (Hartree): 0.171799
Internal energy at 0 K (Hartree): -440.246866
Internal energy at 298.15 K (Hartree): -440.238005
Enthalpy at 298.15 K (Hartree): -440.237061
Free energy at 298.15 K (Hartree): -440.280477
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1851.2845819081
Atomization energy at 298.15 K (kcal/mol): -1863.4990445931
Atomization enthalpy at 298.15 K (kcal/mol): -1874.760948616
Atomization free energy at 298.15 K (kcal/mol): -1715.8712772531