Molecule SMILES: CCC1(C)OC2CC12
Rotational constants A, B, C (GHz): 3.435, 1.71744, 1.51186
Dipole moment mu (Debye): 1.5178
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 955.3221
Zero-point vibrational energy (Hartree): 0.175809
Internal energy at 0 K (Hartree): -348.9722
Internal energy at 298.15 K (Hartree): -348.963937
Enthalpy at 298.15 K (Hartree): -348.962992
Free energy at 298.15 K (Hartree): -349.004421
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1868.057269969
Atomization energy at 298.15 K (kcal/mol): -1880.647610545
Atomization enthalpy at 298.15 K (kcal/mol): -1891.909514568
Atomization free energy at 298.15 K (kcal/mol): -1734.777495914