Molecule SMILES: COCC1C(C)C2CN12
Rotational constants A, B, C (GHz): 2.99908, 1.07542, 0.92002
Dipole moment mu (Debye): 1.6875
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1372.929
Zero-point vibrational energy (Hartree): 0.193632
Internal energy at 0 K (Hartree): -404.287413
Internal energy at 298.15 K (Hartree): -404.277841
Enthalpy at 298.15 K (Hartree): -404.276897
Free energy at 298.15 K (Hartree): -404.322138
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -2013.0614221801
Atomization energy at 298.15 K (kcal/mol): -2026.6074589631
Atomization enthalpy at 298.15 K (kcal/mol): -2039.055354996
Atomization free energy at 298.15 K (kcal/mol): -1865.2322244511