Molecule SMILES: CCC1CC2CC2C1O
Rotational constants A, B, C (GHz): 2.87167, 1.22285, 0.98552
Dipole moment mu (Debye): 1.4314
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1304.4219
Zero-point vibrational energy (Hartree): 0.206913
Internal energy at 0 K (Hartree): -388.290812
Internal energy at 298.15 K (Hartree): -388.281727
Enthalpy at 298.15 K (Hartree): -388.280783
Free energy at 298.15 K (Hartree): -388.324534
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -2163.7984966151
Atomization energy at 298.15 K (kcal/mol): -2178.5393105341
Atomization enthalpy at 298.15 K (kcal/mol): -2191.580202572
Atomization free energy at 298.15 K (kcal/mol): -2008.9625333921