Molecule SMILES: COCC1CC=CC1O
Rotational constants A, B, C (GHz): 3.1577, 0.98995, 0.81428
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1454.5382
Zero-point vibrational energy (Hartree): 0.182185
Internal energy at 0 K (Hartree): -424.221672
Internal energy at 298.15 K (Hartree): -424.212147
Enthalpy at 298.15 K (Hartree): -424.211203
Free energy at 298.15 K (Hartree): -424.256584
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1984.0792915061
Atomization energy at 298.15 K (kcal/mol): -1996.7662684681
Atomization enthalpy at 298.15 K (kcal/mol): -2008.621168496
Atomization free energy at 298.15 K (kcal/mol): -1843.1050020931