Molecule SMILES: OCC1C2NC2CC1O
Rotational constants A, B, C (GHz): 2.84998, 1.41877, 1.1963
Dipole moment mu (Debye): 4.123
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1096.5207
Zero-point vibrational energy (Hartree): 0.173964
Internal energy at 0 K (Hartree): -440.269011
Internal energy at 298.15 K (Hartree): -440.261116
Enthalpy at 298.15 K (Hartree): -440.260172
Free energy at 298.15 K (Hartree): -440.301192
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1865.180768713
Atomization energy at 298.15 K (kcal/mol): -1878.001405092
Atomization enthalpy at 298.15 K (kcal/mol): -1889.263309115
Atomization free energy at 298.15 K (kcal/mol): -1728.8701261881