Molecule SMILES: C1CCC=CCOCC1
Rotational constants A, B, C (GHz): 1.86744, 1.7937, 1.07683
Dipole moment mu (Debye): 1.2339
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1212.848
Zero-point vibrational energy (Hartree): 0.208284
Internal energy at 0 K (Hartree): -388.286243
Internal energy at 298.15 K (Hartree): -388.277607
Enthalpy at 298.15 K (Hartree): -388.276663
Free energy at 298.15 K (Hartree): -388.319168
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -2160.9314079941
Atomization energy at 298.15 K (kcal/mol): -2175.953973454
Atomization enthalpy at 298.15 K (kcal/mol): -2188.994865492
Atomization free energy at 298.15 K (kcal/mol): -2005.595320098