Molecule SMILES: CC1CC(=O)C=C(C)C1
Rotational constants A, B, C (GHz): 1.77418, 1.64742, 0.88855
Dipole moment mu (Debye): 4.0552
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1342.7169
Zero-point vibrational energy (Hartree): 0.182419
Internal energy at 0 K (Hartree): -387.149199
Internal energy at 298.15 K (Hartree): -387.14007
Enthalpy at 298.15 K (Hartree): -387.139126
Free energy at 298.15 K (Hartree): -387.182832
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -2075.2776845121
Atomization energy at 298.15 K (kcal/mol): -2088.213782547
Atomization enthalpy at 298.15 K (kcal/mol): -2100.068682575
Atomization free energy at 298.15 K (kcal/mol): -1933.7568347601