Molecule SMILES: CC1CCC2OC12CO
Rotational constants A, B, C (GHz): 2.51282, 1.51097, 1.11385
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1159.2223
Zero-point vibrational energy (Hartree): 0.182906
Internal energy at 0 K (Hartree): -424.228041
Internal energy at 298.15 K (Hartree): -424.219124
Enthalpy at 298.15 K (Hartree): -424.21818
Free energy at 298.15 K (Hartree): -424.26155
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1988.0758963271
Atomization energy at 298.15 K (kcal/mol): -2001.1443987611
Atomization enthalpy at 298.15 K (kcal/mol): -2012.9992987891
Atomization free energy at 298.15 K (kcal/mol): -1846.2212117871