Molecule SMILES: C1CCC(C1)(C2CC2)O
Rotational constants A, B, C (GHz): 3.41066, 1.11714, 1.05274
Dipole moment mu (Debye): 1.5836
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1281.4544
Zero-point vibrational energy (Hartree): 0.206536
Internal energy at 0 K (Hartree): -388.294358
Internal energy at 298.15 K (Hartree): -388.285172
Enthalpy at 298.15 K (Hartree): -388.284228
Free energy at 298.15 K (Hartree): -388.328611
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -2166.023643529
Atomization energy at 298.15 K (kcal/mol): -2180.701079039
Atomization enthalpy at 298.15 K (kcal/mol): -2193.741971077
Atomization free energy at 298.15 K (kcal/mol): -2011.5208875851