Molecule SMILES: N=C1CC(CN2CC2)O1
Rotational constants A, B, C (GHz): 6.01934, 0.75091, 0.73501
Dipole moment mu (Debye): 3.4455
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1567.9889
Zero-point vibrational energy (Hartree): 0.15951
Internal energy at 0 K (Hartree): -419.172118
Internal energy at 298.15 K (Hartree): -419.163588
Enthalpy at 298.15 K (Hartree): -419.162644
Free energy at 298.15 K (Hartree): -419.20636
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1792.451220595
Atomization energy at 298.15 K (kcal/mol): -1803.984836015
Atomization enthalpy at 298.15 K (kcal/mol): -1814.653744033
Atomization free energy at 298.15 K (kcal/mol): -1664.067271758