Molecule SMILES: CCC1(C)CC2CC2O1
Rotational constants A, B, C (GHz): 3.03042, 1.22082, 1.14114
Dipole moment mu (Debye): 1.3082
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1235.2604
Zero-point vibrational energy (Hartree): 0.205528
Internal energy at 0 K (Hartree): -388.292064
Internal energy at 298.15 K (Hartree): -388.282924
Enthalpy at 298.15 K (Hartree): -388.28198
Free energy at 298.15 K (Hartree): -388.325647
Heat capacity at 298.15 K (cal/mol K): 36.033
Atomization energy at 0 K (kcal/mol): -2164.584137883
Atomization energy at 298.15 K (kcal/mol): -2179.2904388071
Atomization enthalpy at 298.15 K (kcal/mol): -2192.331330845
Atomization free energy at 298.15 K (kcal/mol): -2009.6609509091