Molecule SMILES: CCC1OC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.02939, 1.23361, 1.06385
Dipole moment mu (Debye): 1.3392
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1273.5
Zero-point vibrational energy (Hartree): 0.20601
Internal energy at 0 K (Hartree): -388.288764
Internal energy at 298.15 K (Hartree): -388.279884
Enthalpy at 298.15 K (Hartree): -388.27894
Free energy at 298.15 K (Hartree): -388.321988
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -2162.5133581831
Atomization energy at 298.15 K (kcal/mol): -2177.382811447
Atomization enthalpy at 298.15 K (kcal/mol): -2190.423703485
Atomization free energy at 298.15 K (kcal/mol): -2007.364895478