Molecule SMILES: CC1C(C2CO2)C1(C)C
Rotational constants A, B, C (GHz): 2.52715, 1.21522, 1.11633
Dipole moment mu (Debye): 1.5104
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1271.4883
Zero-point vibrational energy (Hartree): 0.203778
Internal energy at 0 K (Hartree): -388.262295
Internal energy at 298.15 K (Hartree): -388.252147
Enthalpy at 298.15 K (Hartree): -388.251203
Free energy at 298.15 K (Hartree): -388.296775
Heat capacity at 298.15 K (cal/mol K): 38.168
Atomization energy at 0 K (kcal/mol): -2145.903822462
Atomization energy at 298.15 K (kcal/mol): -2159.9775943141
Atomization enthalpy at 298.15 K (kcal/mol): -2173.018486352
Atomization free energy at 298.15 K (kcal/mol): -1991.5435110611