Molecule SMILES: CC1(C)CC=CC1C=O
Rotational constants A, B, C (GHz): 2.18714, 1.49666, 1.14734
Dipole moment mu (Debye): 2.9216
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1172.6593
Zero-point vibrational energy (Hartree): 0.1812
Internal energy at 0 K (Hartree): -387.117643
Internal energy at 298.15 K (Hartree): -387.108391
Enthalpy at 298.15 K (Hartree): -387.107447
Free energy at 298.15 K (Hartree): -387.151645
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2055.4760105081
Atomization energy at 298.15 K (kcal/mol): -2068.3349249361
Atomization enthalpy at 298.15 K (kcal/mol): -2080.189824964
Atomization free energy at 298.15 K (kcal/mol): -1914.186711577