Molecule SMILES: CC1CCC(CO)=CC1
Rotational constants A, B, C (GHz): 3.87275, 0.89881, 0.75845
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1558.2911
Zero-point vibrational energy (Hartree): 0.206206
Internal energy at 0 K (Hartree): -388.313799
Internal energy at 298.15 K (Hartree): -388.30412
Enthalpy at 298.15 K (Hartree): -388.303176
Free energy at 298.15 K (Hartree): -388.348217
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -2178.2230459981
Atomization energy at 298.15 K (kcal/mol): -2192.5911195711
Atomization enthalpy at 298.15 K (kcal/mol): -2205.632011609
Atomization free energy at 298.15 K (kcal/mol): -2023.823829039