Molecule SMILES: CCC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.14155, 0.76098, 0.73292
Dipole moment mu (Debye): 1.6552
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 1649.1498
Zero-point vibrational energy (Hartree): 0.205493
Internal energy at 0 K (Hartree): -388.263416
Internal energy at 298.15 K (Hartree): -388.253928
Enthalpy at 298.15 K (Hartree): -388.252984
Free energy at 298.15 K (Hartree): -388.298288
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -2146.6072600511
Atomization energy at 298.15 K (kcal/mol): -2161.0951878431
Atomization enthalpy at 298.15 K (kcal/mol): -2174.136079881
Atomization free energy at 298.15 K (kcal/mol): -1992.4929321781