Molecule SMILES: CC1OCC2CCC12O
Rotational constants A, B, C (GHz): 2.0181, 1.81015, 1.43388
Dipole moment mu (Debye): 1.1492
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1055.827
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -424.225723
Internal energy at 298.15 K (Hartree): -424.217031
Enthalpy at 298.15 K (Hartree): -424.216087
Free energy at 298.15 K (Hartree): -424.25877
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1986.6213304651
Atomization energy at 298.15 K (kcal/mol): -1999.8310224241
Atomization enthalpy at 298.15 K (kcal/mol): -2011.685922452
Atomization free energy at 298.15 K (kcal/mol): -1844.4767367671