Molecule SMILES: COCC1C2CN1C2C
Rotational constants A, B, C (GHz): 3.54803, 0.90421, 0.80533
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1530.4157
Zero-point vibrational energy (Hartree): 0.19387
Internal energy at 0 K (Hartree): -404.250505
Internal energy at 298.15 K (Hartree): -404.241125
Enthalpy at 298.15 K (Hartree): -404.24018
Free energy at 298.15 K (Hartree): -404.285394
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1989.901320008
Atomization energy at 298.15 K (kcal/mol): -2003.5678385191
Atomization enthalpy at 298.15 K (kcal/mol): -2016.015107043
Atomization free energy at 298.15 K (kcal/mol): -1842.1750337551