Molecule SMILES: N=C1CNCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.68288, 1.53921, 1.1221
Dipole moment mu (Debye): 2.8145
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1117.544
Zero-point vibrational energy (Hartree): 0.161436
Internal energy at 0 K (Hartree): -419.192569
Internal energy at 298.15 K (Hartree): -419.184628
Enthalpy at 298.15 K (Hartree): -419.183684
Free energy at 298.15 K (Hartree): -419.225226
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1805.284407154
Atomization energy at 298.15 K (kcal/mol): -1817.187625375
Atomization enthalpy at 298.15 K (kcal/mol): -1827.856533393
Atomization free energy at 298.15 K (kcal/mol): -1675.905856552