Molecule SMILES: N=C1OCCC1C1CN1
Rotational constants A, B, C (GHz): 2.75824, 1.33812, 1.00673
Dipole moment mu (Debye): 2.3575
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1198.1183
Zero-point vibrational energy (Hartree): 0.161729
Internal energy at 0 K (Hartree): -419.197882
Internal energy at 298.15 K (Hartree): -419.189683
Enthalpy at 298.15 K (Hartree): -419.188739
Free energy at 298.15 K (Hartree): -419.231451
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1808.618362471
Atomization energy at 298.15 K (kcal/mol): -1820.35968337
Atomization enthalpy at 298.15 K (kcal/mol): -1831.028591388
Atomization free energy at 298.15 K (kcal/mol): -1679.812100077