Molecule SMILES: CC1COCC=CCO1
Rotational constants A, B, C (GHz): 2.36215, 1.54222, 1.04421
Dipole moment mu (Debye): 0.8935
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1195.619
Zero-point vibrational energy (Hartree): 0.183363
Internal energy at 0 K (Hartree): -424.206654
Internal energy at 298.15 K (Hartree): -424.198011
Enthalpy at 298.15 K (Hartree): -424.197067
Free energy at 298.15 K (Hartree): -424.23957
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1974.6553613441
Atomization energy at 298.15 K (kcal/mol): -1987.895801244
Atomization enthalpy at 298.15 K (kcal/mol): -1999.750701272
Atomization free energy at 298.15 K (kcal/mol): -1832.428563967