Molecule SMILES: OCC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.23774, 1.61364, 1.44072
Dipole moment mu (Debye): 1.9262
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 907.5725
Zero-point vibrational energy (Hartree): 0.142443
Internal energy at 0 K (Hartree): -363.76228
Internal energy at 298.15 K (Hartree): -363.755087
Enthalpy at 298.15 K (Hartree): -363.754143
Free energy at 298.15 K (Hartree): -363.793691
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1588.069029259
Atomization energy at 298.15 K (kcal/mol): -1598.664518724
Atomization enthalpy at 298.15 K (kcal/mol): -1608.148062241
Atomization free energy at 298.15 K (kcal/mol): -1474.029308653