Molecule SMILES: COC1CCC2CC2O1
Rotational constants A, B, C (GHz): 2.95144, 1.36046, 1.15434
Dipole moment mu (Debye): 0.4571
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1160.7131
Zero-point vibrational energy (Hartree): 0.183809
Internal energy at 0 K (Hartree): -424.209254
Internal energy at 298.15 K (Hartree): -424.200759
Enthalpy at 298.15 K (Hartree): -424.199814
Free energy at 298.15 K (Hartree): -424.242478
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1976.2868847441
Atomization energy at 298.15 K (kcal/mol): -1989.620195976
Atomization enthalpy at 298.15 K (kcal/mol): -2001.474468495
Atomization free energy at 298.15 K (kcal/mol): -1834.2533601391