Molecule SMILES: CC1CC(C)(O)CC=C1
Rotational constants A, B, C (GHz): 2.46623, 1.31456, 1.08794
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1253.4665
Zero-point vibrational energy (Hartree): 0.205452
Internal energy at 0 K (Hartree): -388.318467
Internal energy at 298.15 K (Hartree): -388.309005
Enthalpy at 298.15 K (Hartree): -388.308061
Free energy at 298.15 K (Hartree): -388.351806
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -2181.15225801
Atomization energy at 298.15 K (kcal/mol): -2195.6565010361
Atomization enthalpy at 298.15 K (kcal/mol): -2208.697393074
Atomization free energy at 298.15 K (kcal/mol): -2026.0759588401