Molecule SMILES: CCC1(C)CCC2OC12
Rotational constants A, B, C (GHz): 2.73193, 1.26574, 1.19807
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1208.7014
Zero-point vibrational energy (Hartree): 0.205944
Internal energy at 0 K (Hartree): -388.297845
Internal energy at 298.15 K (Hartree): -388.288706
Enthalpy at 298.15 K (Hartree): -388.287762
Free energy at 298.15 K (Hartree): -388.331192
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2168.2117674121
Atomization energy at 298.15 K (kcal/mol): -2182.9186958451
Atomization enthalpy at 298.15 K (kcal/mol): -2195.959587883
Atomization free energy at 298.15 K (kcal/mol): -2013.1404883141