Molecule SMILES: COCC1(C)C2CN1C2
Rotational constants A, B, C (GHz): 3.36813, 1.11358, 0.97707
Dipole moment mu (Debye): 1.2076
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1315.7847
Zero-point vibrational energy (Hartree): 0.193941
Internal energy at 0 K (Hartree): -404.245952
Internal energy at 298.15 K (Hartree): -404.236729
Enthalpy at 298.15 K (Hartree): -404.235785
Free energy at 298.15 K (Hartree): -404.280379
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1987.0442715311
Atomization energy at 298.15 K (kcal/mol): -2000.8093089551
Atomization enthalpy at 298.15 K (kcal/mol): -2013.257204988
Atomization free energy at 298.15 K (kcal/mol): -1839.02807612