Molecule SMILES: CCC1OC1CC(C)C
Rotational constants A, B, C (GHz): 3.49238, 0.71935, 0.65757
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1873.0119
Zero-point vibrational energy (Hartree): 0.226592
Internal energy at 0 K (Hartree): -389.488297
Internal energy at 298.15 K (Hartree): -389.477146
Enthalpy at 298.15 K (Hartree): -389.476202
Free energy at 298.15 K (Hartree): -389.525707
Heat capacity at 298.15 K (cal/mol K): 40.425
Atomization energy at 0 K (kcal/mol): -2287.379491566
Atomization energy at 298.15 K (kcal/mol): -2302.600977379
Atomization enthalpy at 298.15 K (kcal/mol): -2316.827861427
Atomization free energy at 298.15 K (kcal/mol): -2121.486819763