Molecule SMILES: CCC1COCC11CO1
Rotational constants A, B, C (GHz): 2.2249, 1.43991, 0.97363
Dipole moment mu (Debye): 2.3117
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1268.8736
Zero-point vibrational energy (Hartree): 0.182474
Internal energy at 0 K (Hartree): -424.210149
Internal energy at 298.15 K (Hartree): -424.201205
Enthalpy at 298.15 K (Hartree): -424.200261
Free energy at 298.15 K (Hartree): -424.244435
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1976.8485052991
Atomization energy at 298.15 K (kcal/mol): -1989.9000649901
Atomization enthalpy at 298.15 K (kcal/mol): -2001.7549650181
Atomization free energy at 298.15 K (kcal/mol): -1835.481395252