Molecule SMILES: CCC1(C)C2CC1C2=O
Rotational constants A, B, C (GHz): 3.09008, 1.27641, 1.10258
Dipole moment mu (Debye): 3.1631
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1191.2173
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -387.060565
Internal energy at 298.15 K (Hartree): -387.051599
Enthalpy at 298.15 K (Hartree): -387.050655
Free energy at 298.15 K (Hartree): -387.094064
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -2019.6590518061
Atomization energy at 298.15 K (kcal/mol): -2032.6974338081
Atomization enthalpy at 298.15 K (kcal/mol): -2044.552333836
Atomization free energy at 298.15 K (kcal/mol): -1878.0541158481