Molecule SMILES: OCC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.904, 1.1466, 0.95504
Dipole moment mu (Debye): 1.3692
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1279.941
Zero-point vibrational energy (Hartree): 0.171527
Internal energy at 0 K (Hartree): -440.22492
Internal energy at 298.15 K (Hartree): -440.215817
Enthalpy at 298.15 K (Hartree): -440.214873
Free energy at 298.15 K (Hartree): -440.259462
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1837.5132693941
Atomization energy at 298.15 K (kcal/mol): -1849.575874901
Atomization enthalpy at 298.15 K (kcal/mol): -1860.837778924
Atomization free energy at 298.15 K (kcal/mol): -1702.684175618