Molecule SMILES: CC1(C)CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.48426, 1.49864, 1.22454
Dipole moment mu (Debye): 3.2406
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1125.1986
Zero-point vibrational energy (Hartree): 0.18233
Internal energy at 0 K (Hartree): -387.123508
Internal energy at 298.15 K (Hartree): -387.114885
Enthalpy at 298.15 K (Hartree): -387.113941
Free energy at 298.15 K (Hartree): -387.156175
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2059.1563507931
Atomization energy at 298.15 K (kcal/mol): -2072.4099683821
Atomization enthalpy at 298.15 K (kcal/mol): -2084.26486841
Atomization free energy at 298.15 K (kcal/mol): -1917.0293273471