Molecule SMILES: CC1(C)C2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.3265, 1.46823, 1.16866
Dipole moment mu (Debye): 3.6164
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1172.1766
Zero-point vibrational energy (Hartree): 0.180222
Internal energy at 0 K (Hartree): -387.096063
Internal energy at 298.15 K (Hartree): -387.086568
Enthalpy at 298.15 K (Hartree): -387.085624
Free energy at 298.15 K (Hartree): -387.129625
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -2041.9343662881
Atomization energy at 298.15 K (kcal/mol): -2054.6407960291
Atomization enthalpy at 298.15 K (kcal/mol): -2066.495696057
Atomization free energy at 298.15 K (kcal/mol): -1900.368963397