Molecule SMILES: OCC1C2NC1C2O
Rotational constants A, B, C (GHz): 3.85223, 1.45265, 1.25884
Dipole moment mu (Debye): 3.2012
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 990.0933
Zero-point vibrational energy (Hartree): 0.142632
Internal energy at 0 K (Hartree): -400.909282
Internal energy at 298.15 K (Hartree): -400.901601
Enthalpy at 298.15 K (Hartree): -400.900657
Free energy at 298.15 K (Hartree): -400.941406
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1543.6382545141
Atomization energy at 298.15 K (kcal/mol): -1553.926892078
Atomization enthalpy at 298.15 K (kcal/mol): -1563.410435595
Atomization free energy at 298.15 K (kcal/mol): -1429.789924153