Molecule SMILES: C1CCC(C1)CO
Rotational constants A, B, C (GHz): 5.54646, 1.68651, 1.39116
Dipole moment mu (Debye): 1.2649
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 902.797
Zero-point vibrational energy (Hartree): 0.173243
Internal energy at 0 K (Hartree): -310.93254
Internal energy at 298.15 K (Hartree): -310.924915
Enthalpy at 298.15 K (Hartree): -310.92397
Free energy at 298.15 K (Hartree): -310.965141
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1747.018313977
Atomization energy at 298.15 K (kcal/mol): -1759.119825042
Atomization enthalpy at 298.15 K (kcal/mol): -1769.789360569
Atomization free energy at 298.15 K (kcal/mol): -1623.104111747