Molecule SMILES: CCOC1CC2CCC12
Rotational constants A, B, C (GHz): 3.70819, 0.93293, 0.86264
Dipole moment mu (Debye): 0.9164
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1479.8552
Zero-point vibrational energy (Hartree): 0.205937
Internal energy at 0 K (Hartree): -388.2614
Internal energy at 298.15 K (Hartree): -388.252208
Enthalpy at 298.15 K (Hartree): -388.251264
Free energy at 298.15 K (Hartree): -388.296066
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -2145.342201907
Atomization energy at 298.15 K (kcal/mol): -2160.015872363
Atomization enthalpy at 298.15 K (kcal/mol): -2173.056764401
Atomization free energy at 298.15 K (kcal/mol): -1991.09860718