Molecule SMILES: COC1C2CCC12CO
Rotational constants A, B, C (GHz): 1.91488, 1.5798, 1.0928
Dipole moment mu (Debye): 1.0279
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1211.2778
Zero-point vibrational energy (Hartree): 0.181642
Internal energy at 0 K (Hartree): -424.178117
Internal energy at 298.15 K (Hartree): -424.168533
Enthalpy at 298.15 K (Hartree): -424.167588
Free energy at 298.15 K (Hartree): -424.212705
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1956.7481370111
Atomization energy at 298.15 K (kcal/mol): -1969.3980909421
Atomization enthalpy at 298.15 K (kcal/mol): -1981.252363461
Atomization free energy at 298.15 K (kcal/mol): -1815.5705346821