Molecule SMILES: CC1CC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.32378, 1.55319, 1.04596
Dipole moment mu (Debye): 2.8818
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1194.2113
Zero-point vibrational energy (Hartree): 0.183601
Internal energy at 0 K (Hartree): -387.118464
Internal energy at 298.15 K (Hartree): -387.110002
Enthalpy at 298.15 K (Hartree): -387.109057
Free energy at 298.15 K (Hartree): -387.152074
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -2055.9911953971
Atomization energy at 298.15 K (kcal/mol): -2069.3458419351
Atomization enthalpy at 298.15 K (kcal/mol): -2081.200114454
Atomization free energy at 298.15 K (kcal/mol): -1914.4559129381