Molecule SMILES: CC1C2CCN=COC12
Rotational constants A, B, C (GHz): 2.76202, 1.50099, 1.20961
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1101.8296
Zero-point vibrational energy (Hartree): 0.172612
Internal energy at 0 K (Hartree): -403.139677
Internal energy at 298.15 K (Hartree): -403.131439
Enthalpy at 298.15 K (Hartree): -403.130494
Free energy at 298.15 K (Hartree): -403.172429
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1920.69837247
Atomization energy at 298.15 K (kcal/mol): -1933.3044007711
Atomization enthalpy at 298.15 K (kcal/mol): -1944.565677285
Atomization free energy at 298.15 K (kcal/mol): -1785.0020612561