Molecule SMILES: OCCC1CC(=N)O1
Rotational constants A, B, C (GHz): 6.01226, 0.94725, 0.88596
Dipole moment mu (Debye): 1.3619
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1284.0445
Zero-point vibrational energy (Hartree): 0.141841
Internal energy at 0 K (Hartree): -400.995225
Internal energy at 298.15 K (Hartree): -400.986943
Enthalpy at 298.15 K (Hartree): -400.985999
Free energy at 298.15 K (Hartree): -401.028685
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1597.5682605011
Atomization energy at 298.15 K (kcal/mol): -1607.479765156
Atomization enthalpy at 298.15 K (kcal/mol): -1616.963308673
Atomization free energy at 298.15 K (kcal/mol): -1484.5582821641