Molecule SMILES: CN=C1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.464, 1.2815, 1.11093
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1154.1891
Zero-point vibrational energy (Hartree): 0.160418
Internal energy at 0 K (Hartree): -419.185448
Internal energy at 298.15 K (Hartree): -419.177098
Enthalpy at 298.15 K (Hartree): -419.176154
Free energy at 298.15 K (Hartree): -419.218929
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1800.815915565
Atomization energy at 298.15 K (kcal/mol): -1812.462482605
Atomization enthalpy at 298.15 K (kcal/mol): -1823.131390623
Atomization free energy at 298.15 K (kcal/mol): -1671.954432379