Molecule SMILES: OCC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.07793, 1.17256, 1.07092
Dipole moment mu (Debye): 1.2358
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1255.0949
Zero-point vibrational energy (Hartree): 0.208776
Internal energy at 0 K (Hartree): -388.286592
Internal energy at 298.15 K (Hartree): -388.27813
Enthalpy at 298.15 K (Hartree): -388.277186
Free energy at 298.15 K (Hartree): -388.319529
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -2161.150408635
Atomization energy at 298.15 K (kcal/mol): -2176.2821606611
Atomization enthalpy at 298.15 K (kcal/mol): -2189.323052699
Atomization free energy at 298.15 K (kcal/mol): -2005.8218508471