Molecule SMILES: CCC1CC11CCC1O
Rotational constants A, B, C (GHz): 2.79684, 1.00776, 0.92113
Dipole moment mu (Debye): 1.5106
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1434.3611
Zero-point vibrational energy (Hartree): 0.20496
Internal energy at 0 K (Hartree): -388.271368
Internal energy at 298.15 K (Hartree): -388.26158
Enthalpy at 298.15 K (Hartree): -388.260636
Free energy at 298.15 K (Hartree): -388.306138
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -2151.5972116191
Atomization energy at 298.15 K (kcal/mol): -2165.8968867111
Atomization enthalpy at 298.15 K (kcal/mol): -2178.937778749
Atomization free energy at 298.15 K (kcal/mol): -1997.418877828