Molecule SMILES: CC1=CCC2COCC12
Rotational constants A, B, C (GHz): 2.59054, 1.59858, 1.10393
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1146.681
Zero-point vibrational energy (Hartree): 0.185132
Internal energy at 0 K (Hartree): -387.117097
Internal energy at 298.15 K (Hartree): -387.109059
Enthalpy at 298.15 K (Hartree): -387.108114
Free energy at 298.15 K (Hartree): -387.149842
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -2055.1333905941
Atomization energy at 298.15 K (kcal/mol): -2068.7541009481
Atomization enthalpy at 298.15 K (kcal/mol): -2080.608373467
Atomization free energy at 298.15 K (kcal/mol): -1913.0553128501