Molecule SMILES: OCC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.77667, 1.04898, 0.95569
Dipole moment mu (Debye): 1.3391
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1312.1517
Zero-point vibrational energy (Hartree): 0.182922
Internal energy at 0 K (Hartree): -387.00691
Internal energy at 298.15 K (Hartree): -386.998477
Enthalpy at 298.15 K (Hartree): -386.997533
Free energy at 298.15 K (Hartree): -387.039981
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1985.9900564111
Atomization energy at 298.15 K (kcal/mol): -1999.36290071
Atomization enthalpy at 298.15 K (kcal/mol): -2011.217800738
Atomization free energy at 298.15 K (kcal/mol): -1844.1165466011