Molecule SMILES: CC1OCC(C)=C1CO
Rotational constants A, B, C (GHz): 2.12139, 1.46235, 0.92952
Dipole moment mu (Debye): 2.365
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1302.5189
Zero-point vibrational energy (Hartree): 0.180619
Internal energy at 0 K (Hartree): -424.234082
Internal energy at 298.15 K (Hartree): -424.223912
Enthalpy at 298.15 K (Hartree): -424.222968
Free energy at 298.15 K (Hartree): -424.26953
Heat capacity at 298.15 K (cal/mol K): 36.512
Atomization energy at 0 K (kcal/mol): -1991.8666781961
Atomization energy at 298.15 K (kcal/mol): -2004.1489118531
Atomization enthalpy at 298.15 K (kcal/mol): -2016.003811881
Atomization free energy at 298.15 K (kcal/mol): -1851.228733607