Molecule SMILES: CC1(C)OC11CCC1O
Rotational constants A, B, C (GHz): 2.37393, 1.48022, 1.12029
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1185.0344
Zero-point vibrational energy (Hartree): 0.179745
Internal energy at 0 K (Hartree): -424.206867
Internal energy at 298.15 K (Hartree): -424.197095
Enthalpy at 298.15 K (Hartree): -424.196151
Free energy at 298.15 K (Hartree): -424.240935
Heat capacity at 298.15 K (cal/mol K): 36.997
Atomization energy at 0 K (kcal/mol): -1974.7890207611
Atomization energy at 298.15 K (kcal/mol): -1987.321003
Atomization enthalpy at 298.15 K (kcal/mol): -1999.175903028
Atomization free energy at 298.15 K (kcal/mol): -1833.285113752