Molecule SMILES: CCN=C1OC2CC12C
Rotational constants A, B, C (GHz): 3.36385, 1.01237, 0.89364
Dipole moment mu (Debye): 2.0939
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1410.4314
Zero-point vibrational energy (Hartree): 0.16946
Internal energy at 0 K (Hartree): -403.125272
Internal energy at 298.15 K (Hartree): -403.115879
Enthalpy at 298.15 K (Hartree): -403.114935
Free energy at 298.15 K (Hartree): -403.160236
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1911.659105325
Atomization energy at 298.15 K (kcal/mol): -1923.540360731
Atomization enthalpy at 298.15 K (kcal/mol): -1934.802264754
Atomization free energy at 298.15 K (kcal/mol): -1777.350844019