Molecule SMILES: OCC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.66368, 1.60974, 1.37049
Dipole moment mu (Debye): 3.1848
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 934.7646
Zero-point vibrational energy (Hartree): 0.142644
Internal energy at 0 K (Hartree): -400.908589
Internal energy at 298.15 K (Hartree): -400.901046
Enthalpy at 298.15 K (Hartree): -400.900102
Free energy at 298.15 K (Hartree): -400.940504
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1543.203390777
Atomization energy at 298.15 K (kcal/mol): -1553.5786245831
Atomization enthalpy at 298.15 K (kcal/mol): -1563.0621681
Atomization free energy at 298.15 K (kcal/mol): -1429.223911035