Molecule SMILES: CC1COCC11CCC1
Rotational constants A, B, C (GHz): 2.58029, 1.43252, 1.18763
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1173.433
Zero-point vibrational energy (Hartree): 0.206785
Internal energy at 0 K (Hartree): -388.287989
Internal energy at 298.15 K (Hartree): -388.278938
Enthalpy at 298.15 K (Hartree): -388.277994
Free energy at 298.15 K (Hartree): -388.322562
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -2162.027038708
Atomization energy at 298.15 K (kcal/mol): -2176.789187933
Atomization enthalpy at 298.15 K (kcal/mol): -2189.830079971
Atomization free energy at 298.15 K (kcal/mol): -2007.725085644