Molecule SMILES: CC1C2C(C)CCC12O
Rotational constants A, B, C (GHz): 2.24155, 1.42157, 1.22442
Dipole moment mu (Debye): 1.2502
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1193.5833
Zero-point vibrational energy (Hartree): 0.205915
Internal energy at 0 K (Hartree): -388.29504
Internal energy at 298.15 K (Hartree): -388.285547
Enthalpy at 298.15 K (Hartree): -388.284603
Free energy at 298.15 K (Hartree): -388.328541
Heat capacity at 298.15 K (cal/mol K): 37.079
Atomization energy at 0 K (kcal/mol): -2166.451604667
Atomization energy at 298.15 K (kcal/mol): -2180.9363949141
Atomization enthalpy at 298.15 K (kcal/mol): -2193.977286952
Atomization free energy at 298.15 K (kcal/mol): -2011.476961955