Molecule SMILES: CC1COC2CCC12C
Rotational constants A, B, C (GHz): 2.04635, 1.76708, 1.35023
Dipole moment mu (Debye): 1.5051
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1112.6339
Zero-point vibrational energy (Hartree): 0.20646
Internal energy at 0 K (Hartree): -388.297864
Internal energy at 298.15 K (Hartree): -388.288933
Enthalpy at 298.15 K (Hartree): -388.287989
Free energy at 298.15 K (Hartree): -388.331105
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2168.2236900831
Atomization energy at 298.15 K (kcal/mol): -2183.061140388
Atomization enthalpy at 298.15 K (kcal/mol): -2196.102032426
Atomization free energy at 298.15 K (kcal/mol): -2013.085895031