Molecule SMILES: CC(=O)C1C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.57401, 1.38165, 1.14301
Dipole moment mu (Debye): 2.6927
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1185.1174
Zero-point vibrational energy (Hartree): 0.181275
Internal energy at 0 K (Hartree): -387.068104
Internal energy at 298.15 K (Hartree): -387.058999
Enthalpy at 298.15 K (Hartree): -387.058055
Free energy at 298.15 K (Hartree): -387.102227
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -2024.3898421571
Atomization energy at 298.15 K (kcal/mol): -2037.341000408
Atomization enthalpy at 298.15 K (kcal/mol): -2049.195900436
Atomization free energy at 298.15 K (kcal/mol): -1883.176471815