Molecule SMILES: OCCC1NC1CCO
Rotational constants A, B, C (GHz): 3.5032, 0.58611, 0.53657
Dipole moment mu (Debye): 0.9086
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 2065.653
Zero-point vibrational energy (Hartree): 0.193225
Internal energy at 0 K (Hartree): -441.445454
Internal energy at 298.15 K (Hartree): -441.434702
Enthalpy at 298.15 K (Hartree): -441.433758
Free energy at 298.15 K (Hartree): -441.482644
Heat capacity at 298.15 K (cal/mol K): 37.987
Atomization energy at 0 K (kcal/mol): -1975.557719286
Atomization energy at 298.15 K (kcal/mol): -1988.36266794
Atomization enthalpy at 298.15 K (kcal/mol): -2000.810563973
Atomization free energy at 298.15 K (kcal/mol): -1829.01930757