Molecule SMILES: COCC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.04339, 1.05293, 0.98402
Dipole moment mu (Debye): 2.0696
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1330.6333
Zero-point vibrational energy (Hartree): 0.181746
Internal energy at 0 K (Hartree): -424.227559
Internal energy at 298.15 K (Hartree): -424.21816
Enthalpy at 298.15 K (Hartree): -424.217216
Free energy at 298.15 K (Hartree): -424.262151
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1987.773436989
Atomization energy at 298.15 K (kcal/mol): -2000.5394800851
Atomization enthalpy at 298.15 K (kcal/mol): -2012.394380113
Atomization free energy at 298.15 K (kcal/mol): -1846.5983446961