Molecule SMILES: OCCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.20883, 0.67491, 0.66345
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1792.9568
Zero-point vibrational energy (Hartree): 0.206045
Internal energy at 0 K (Hartree): -388.254684
Internal energy at 298.15 K (Hartree): -388.245078
Enthalpy at 298.15 K (Hartree): -388.244134
Free energy at 298.15 K (Hartree): -388.290148
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -2141.127851463
Atomization energy at 298.15 K (kcal/mol): -2155.5417331931
Atomization enthalpy at 298.15 K (kcal/mol): -2168.582625231
Atomization free energy at 298.15 K (kcal/mol): -1987.385008918