Molecule SMILES: CC1CC(C)=C(C)C1=O
Rotational constants A, B, C (GHz): 2.22197, 1.51015, 0.95442
Dipole moment mu (Debye): 3.5755
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1290.1928
Zero-point vibrational energy (Hartree): 0.180915
Internal energy at 0 K (Hartree): -387.156578
Internal energy at 298.15 K (Hartree): -387.146499
Enthalpy at 298.15 K (Hartree): -387.145555
Free energy at 298.15 K (Hartree): -387.192289
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -2079.9080734231
Atomization energy at 298.15 K (kcal/mol): -2092.2480379081
Atomization enthalpy at 298.15 K (kcal/mol): -2104.102937936
Atomization free energy at 298.15 K (kcal/mol): -1939.6911873731