Molecule SMILES: OC1CC(C1)C1CCC1
Rotational constants A, B, C (GHz): 4.59307, 0.80433, 0.74439
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1592.0491
Zero-point vibrational energy (Hartree): 0.20653
Internal energy at 0 K (Hartree): -388.267524
Internal energy at 298.15 K (Hartree): -388.258432
Enthalpy at 298.15 K (Hartree): -388.257488
Free energy at 298.15 K (Hartree): -388.301827
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -2149.185067023
Atomization energy at 298.15 K (kcal/mol): -2163.9214883791
Atomization enthalpy at 298.15 K (kcal/mol): -2176.962380417
Atomization free energy at 298.15 K (kcal/mol): -1994.7136865291