Molecule SMILES: CCC1OC2C1C2(C)C
Rotational constants A, B, C (GHz): 4.00472, 0.95003, 0.90086
Dipole moment mu (Debye): 1.5128
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1450.8809
Zero-point vibrational energy (Hartree): 0.203888
Internal energy at 0 K (Hartree): -388.263289
Internal energy at 298.15 K (Hartree): -388.253449
Enthalpy at 298.15 K (Hartree): -388.252505
Free energy at 298.15 K (Hartree): -388.297509
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2146.527566408
Atomization energy at 298.15 K (kcal/mol): -2160.794611032
Atomization enthalpy at 298.15 K (kcal/mol): -2173.83550307
Atomization free energy at 298.15 K (kcal/mol): -1992.004102667