Molecule SMILES: N=C1OCC1CC1CN1
Rotational constants A, B, C (GHz): 3.41338, 1.08348, 0.88541
Dipole moment mu (Debye): 3.3794
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1312.697
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -419.175022
Internal energy at 298.15 K (Hartree): -419.166641
Enthalpy at 298.15 K (Hartree): -419.165697
Free energy at 298.15 K (Hartree): -419.208619
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1794.2735067311
Atomization energy at 298.15 K (kcal/mol): -1805.900620992
Atomization enthalpy at 298.15 K (kcal/mol): -1816.56952901
Atomization free energy at 298.15 K (kcal/mol): -1665.484814589