Molecule SMILES: CCC1COCC1CC
Rotational constants A, B, C (GHz): 2.11605, 1.17844, 0.80959
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1525.7487
Zero-point vibrational energy (Hartree): 0.229684
Internal energy at 0 K (Hartree): -389.504559
Internal energy at 298.15 K (Hartree): -389.494337
Enthalpy at 298.15 K (Hartree): -389.493393
Free energy at 298.15 K (Hartree): -389.54161
Heat capacity at 298.15 K (cal/mol K): 37.76
Atomization energy at 0 K (kcal/mol): -2297.584042924
Atomization energy at 298.15 K (kcal/mol): -2313.388484598
Atomization enthalpy at 298.15 K (kcal/mol): -2327.615368646
Atomization free energy at 298.15 K (kcal/mol): -2131.46609539