Molecule SMILES: CC1C(O)CCC=C1C
Rotational constants A, B, C (GHz): 2.07817, 1.65014, 1.1025
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1214.1752
Zero-point vibrational energy (Hartree): 0.206515
Internal energy at 0 K (Hartree): -388.317824
Internal energy at 298.15 K (Hartree): -388.308449
Enthalpy at 298.15 K (Hartree): -388.307505
Free energy at 298.15 K (Hartree): -388.35129
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -2180.748769723
Atomization energy at 298.15 K (kcal/mol): -2195.307606032
Atomization enthalpy at 298.15 K (kcal/mol): -2208.34849807
Atomization free energy at 298.15 K (kcal/mol): -2025.752164196