Molecule SMILES: CC12CC1CCC2CO
Rotational constants A, B, C (GHz): 2.36618, 1.36047, 1.02831
Dipole moment mu (Debye): 1.193
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1264.8474
Zero-point vibrational energy (Hartree): 0.206551
Internal energy at 0 K (Hartree): -388.295611
Internal energy at 298.15 K (Hartree): -388.28634
Enthalpy at 298.15 K (Hartree): -388.285396
Free energy at 298.15 K (Hartree): -388.32925
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -2166.8099123061
Atomization energy at 298.15 K (kcal/mol): -2181.4340095511
Atomization enthalpy at 298.15 K (kcal/mol): -2194.474901589
Atomization free energy at 298.15 K (kcal/mol): -2011.9218658361