Molecule SMILES: CC1CC(C)CC(=O)C1
Rotational constants A, B, C (GHz): 1.74966, 1.57385, 0.88712
Dipole moment mu (Debye): 3.0013
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1378.8632
Zero-point vibrational energy (Hartree): 0.206086
Internal energy at 0 K (Hartree): -388.345515
Internal energy at 298.15 K (Hartree): -388.336118
Enthalpy at 298.15 K (Hartree): -388.335174
Free energy at 298.15 K (Hartree): -388.379414
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -2198.125121442
Atomization energy at 298.15 K (kcal/mol): -2212.6701525531
Atomization enthalpy at 298.15 K (kcal/mol): -2225.711044591
Atomization free energy at 298.15 K (kcal/mol): -2043.4002273121