Molecule SMILES: CC1(CC1)C1CC1C=O
Rotational constants A, B, C (GHz): 2.65933, 1.14639, 0.99866
Dipole moment mu (Debye): 3.3102
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1290.0223
Zero-point vibrational energy (Hartree): 0.181067
Internal energy at 0 K (Hartree): -387.079233
Internal energy at 298.15 K (Hartree): -387.069913
Enthalpy at 298.15 K (Hartree): -387.068969
Free energy at 298.15 K (Hartree): -387.113517
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -2031.3733898181
Atomization energy at 298.15 K (kcal/mol): -2044.1896336341
Atomization enthalpy at 298.15 K (kcal/mol): -2056.044533662
Atomization free energy at 298.15 K (kcal/mol): -1890.2610484251