Molecule SMILES: CCCC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.89258, 0.95291, 0.796
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1543.2539
Zero-point vibrational energy (Hartree): 0.204505
Internal energy at 0 K (Hartree): -388.257037
Internal energy at 298.15 K (Hartree): -388.247025
Enthalpy at 298.15 K (Hartree): -388.246081
Free energy at 298.15 K (Hartree): -388.293342
Heat capacity at 298.15 K (cal/mol K): 36.87
Atomization energy at 0 K (kcal/mol): -2142.6043801401
Atomization energy at 298.15 K (kcal/mol): -2156.7634932161
Atomization enthalpy at 298.15 K (kcal/mol): -2169.804385254
Atomization free energy at 298.15 K (kcal/mol): -1989.3892726641