Molecule SMILES: CC(C1CC1)C1CCO1
Rotational constants A, B, C (GHz): 2.73564, 1.15023, 0.87469
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1402.4832
Zero-point vibrational energy (Hartree): 0.205378
Internal energy at 0 K (Hartree): -388.262053
Internal energy at 298.15 K (Hartree): -388.252456
Enthalpy at 298.15 K (Hartree): -388.251512
Free energy at 298.15 K (Hartree): -388.29706
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -2145.751965284
Atomization energy at 298.15 K (kcal/mol): -2160.1714945951
Atomization enthalpy at 298.15 K (kcal/mol): -2173.212386633
Atomization free energy at 298.15 K (kcal/mol): -1991.7223511261