Molecule SMILES: OCC1CC2CCC1C2
Rotational constants A, B, C (GHz): 2.99877, 1.21999, 1.15223
Dipole moment mu (Debye): 1.2537
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1203.81
Zero-point vibrational energy (Hartree): 0.209609
Internal energy at 0 K (Hartree): -388.310003
Internal energy at 298.15 K (Hartree): -388.301852
Enthalpy at 298.15 K (Hartree): -388.300908
Free energy at 298.15 K (Hartree): -388.342636
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -2175.841021834
Atomization energy at 298.15 K (kcal/mol): -2191.1679291591
Atomization enthalpy at 298.15 K (kcal/mol): -2204.208821197
Atomization free energy at 298.15 K (kcal/mol): -2020.32170131