Molecule SMILES: C1C2CC1OCCC2
Rotational constants A, B, C (GHz): 2.78734, 2.52919, 1.7737
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 833.5061
Zero-point vibrational energy (Hartree): 0.180713
Internal energy at 0 K (Hartree): -348.997056
Internal energy at 298.15 K (Hartree): -348.990472
Enthalpy at 298.15 K (Hartree): -348.989528
Free energy at 298.15 K (Hartree): -349.027253
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1883.654633673
Atomization energy at 298.15 K (kcal/mol): -1897.2985618601
Atomization enthalpy at 298.15 K (kcal/mol): -1908.561093392
Atomization free energy at 298.15 K (kcal/mol): -1749.104781402