Molecule SMILES: CCC1C(C)C1OC
Rotational constants A, B, C (GHz): 2.53654, 1.56368, 1.18156
Dipole moment mu (Debye): 1.0557
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1156.6882
Zero-point vibrational energy (Hartree): 0.198518
Internal energy at 0 K (Hartree): -350.186044
Internal energy at 298.15 K (Hartree): -350.176144
Enthalpy at 298.15 K (Hartree): -350.175199
Free energy at 298.15 K (Hartree): -350.22083
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -2001.903684651
Atomization energy at 298.15 K (kcal/mol): -2015.2438984821
Atomization enthalpy at 298.15 K (kcal/mol): -2027.691794515
Atomization free energy at 298.15 K (kcal/mol): -1856.862509409